On Mon, Jul 26, 2021 at 10:20 AM Mohsen Farshad <[email protected]> wrote: > > Thank you very much for your replies. The system is running. I checked what > potential is the system using, here is a portion of .log file: > > 361 Read user tables from table_CG_CG.xvg with 2501 data points. > > 362 Tabscale = 1000 points/nm > > 363 Read user tables from table.xvg with 1501 data points. > > 364 Tabscale = 500 points/nm > > 365 > > 366 NOTE: All elements in table table.xvg are zero > > > Does "All elements in table table.xvg are zero" The table.xvg file is treated > like a dummy file and the system is actually using "table_CG_CG.xvg"?
table_CG_CG.xvg is used for all atoms between the CG and CG groups. And table.xvg for everything else, but as everything is covered under the CG-CG part you should be good. Christoph > > > > On Mon, Jul 26, 2021 at 11:57 AM 'David Rosenberger' via votca > <[email protected]> wrote: >> >> For the index file: You have to make a selection. If you press 'q' the index >> file will be generated, with the three selections presented above. >> You have to type 'a CG' to add the CG atoms to the index file, if you then >> press 'q' a index file with 4 selctions will be generated. >> >> Maybe it's advisory for you to go carefully through a gromacs tutorial and >> read the corresponding sections in the manual >> before continuing. >> >> David Rosenberger schrieb am Montag, 26. Juli 2021 um 17:51:53 UTC+2: >>> >>> Gromacs 2020 doesn't support tabulated potentials. You have to switch to a >>> older version. >>> Maybe it's back in Gromacs 2021, but 2020 cannot be used. >>> >>> >>> [email protected] schrieb am Montag, 26. Juli 2021 um 17:47:10 UTC+2: >>>> >>>> I forgot to mention, the system crashed with the same error. I must be >>>> missing something very simple yet frustrating. >>>> >>>> On Mon, Jul 26, 2021 at 11:45 AM Mohsen Farshad <[email protected]> >>>> wrote: >>>>> >>>>> When I do this "gmx make_ndx -f conf_cg.gro" I receive the following in >>>>> the command line without any index file generated. Do you know the reason >>>>> for this? Also I do not understand what does "select CG mean". >>>>> >>>>> gmx make_ndx -f conf_cg.gro >>>>> >>>>> >>>>> >>>>> Reading structure file >>>>> >>>>> Going to read 0 old index file(s) >>>>> >>>>> Analysing residue names: >>>>> >>>>> There are: 2180 Water residues >>>>> >>>>> >>>>> 0 System : 2180 atoms >>>>> >>>>> 1 Water : 2180 atoms >>>>> >>>>> 2 SOL : 2180 atoms >>>>> >>>>> >>>>> nr : group '!': not 'name' nr name 'splitch' nr Enter: list >>>>> groups >>>>> >>>>> 'a': atom '&': and 'del' nr 'splitres' nr 'l': list >>>>> residues >>>>> >>>>> 't': atom type '|': or 'keep' nr 'splitat' nr 'h': help >>>>> >>>>> 'r': residue 'res' nr 'chain' char >>>>> >>>>> "name": group 'case': case sensitive 'q': save and >>>>> quit >>>>> >>>>> 'ri': residue index >>>>> >>>>> >>>>> > >>>>> >>>>> >>>>> However, I copied the index file from IBI folder to the current folder >>>>> and ran the following commands: >>>>> >>>>> gmx grompp -f grompp.mdp -c em.gro -n index.ndx >>>>> >>>>> gmx mdrun -table >>>>> >>>>> >>>>> Would you please let me know how should I look for table in md.log. I >>>>> could not find any.xvg file in the md.log. I attach it here. >>>>> >>>>> Thanks, >>>>> Mohsen >>>>> >>>>> >>>>> On Mon, Jul 26, 2021 at 11:16 AM 'David Rosenberger' via votca >>>>> <[email protected]> wrote: >>>>>> >>>>>> Hi Mohsen, >>>>>> >>>>>> I used your files. Did you re-run grompp? >>>>>> >>>>>> Here's what I did: >>>>>> gmx make_ndx -f conf_cg.gro and then for selection: a 'CG'. >>>>>> >>>>>> Then gmx grompp -f conf_cg.gro -n index.ndx. >>>>>> >>>>>> Then gmx mdrun -table. >>>>>> >>>>>> If you do that, then check what is written in the md.log file and see >>>>>> which table file is used. >>>>>> >>>>>> If it crashes, it doesn't use the correct table file. 'table.xvg' is >>>>>> just a dummy file, which gromacs is looking for. >>>>>> It then automatically takes table_CG_CG.xvg for the CG_CG interaction >>>>>> defined in energy groups. >>>>>> >>>>>> Best, >>>>>> David >>>>>> >>>>>> >>>>>> [email protected] schrieb am Montag, 26. Juli 2021 um 16:34:34 UTC+2: >>>>>>> >>>>>>> Hi David, >>>>>>> >>>>>>> Thank you. I did not realized that those lines indicate the Gromacs is >>>>>>> not reading the potential table. >>>>>>> >>>>>>> Did you use the following command to generate the index file: >>>>>>> >>>>>>> gmx make_ndx -f em.gro -o index.ndx >>>>>>> >>>>>>> I added table.xvg from IBI to and changed the command to gmx mdrun with >>>>>>> both tables in the current folder. I added the cutoff_scheme=group to >>>>>>> grompp.mpd but still got the same error with different versions of >>>>>>> gromacs. Would you please send me the files that you used to run the >>>>>>> system? >>>>>>> >>>>>>> Also, for clarification, I want to use force-matching potential to run >>>>>>> the system rather than IBI potential. >>>>>>> >>>>>>> Looking forward to hearing from you, >>>>>>> >>>>>>> Thanks, >>>>>>> Mohsen >>>>>>> >>>>>>> On Mon, Jul 26, 2021 at 4:01 AM 'David Rosenberger' via votca >>>>>>> <[email protected]> wrote: >>>>>>>> >>>>>>>> Hi Mohsen, >>>>>>>> by having a look at the md.log file, I think the issue is the >>>>>>>> following: >>>>>>>> -------- >>>>>>>> generated table with 1186 data points for RF-zero. >>>>>>>> Tabscale = 500 points/nm >>>>>>>> Generated table with 1186 data points for LJ6. >>>>>>>> Tabscale = 500 points/nm >>>>>>>> Generated table with 1186 data points for LJ12. >>>>>>>> Tabscale = 500 points/nm >>>>>>>> -------- >>>>>>>> Gromacs does not read your table properly, but insteads generates a >>>>>>>> generic one. >>>>>>>> >>>>>>>> Could you copy the table.xvg file from e.g. the spce/ibi example to >>>>>>>> your working directory and run "mdrun -table", instead of "mdrun >>>>>>>> -table table_CG_CG.xvg? >>>>>>>> Note: You need both files: table.xvg and table_CG_CG.xvg. >>>>>>>> >>>>>>>> I tested your files with gromacs 2019v2, and it runs without any >>>>>>>> problems. >>>>>>>> >>>>>>>> Though I had to generate an index file containing the "CG" atoms, and >>>>>>>> I had to add "cutoff-scheme=group" to the mdp file. >>>>>>>> >>>>>>>> Best, >>>>>>>> David >>>>>>>> [email protected] schrieb am Sonntag, 25. Juli 2021 um 20:47:38 >>>>>>>> UTC+2: >>>>>>>>> >>>>>>>>> Hi David, >>>>>>>>> >>>>>>>>> Thanks for the informative explanation on the equation of motion, I >>>>>>>>> had not realized that. >>>>>>>>> >>>>>>>>> I changed the integrator from md to sd and confronted a similar error: >>>>>>>>> >>>>>>>>> Fatal error: >>>>>>>>> >>>>>>>>> An atom moved too far between two domain decomposition steps >>>>>>>>> >>>>>>>>> This usually means that your system is not well equilibrated >>>>>>>>> >>>>>>>>> >>>>>>>>> Thanks, >>>>>>>>> >>>>>>>>> Mohsen >>>>>>>>> >>>>>>>>> On Sun, Jul 25, 2021 at 12:37 PM 'David Rosenberger' via votca >>>>>>>>> <[email protected]> wrote: >>>>>>>>>> >>>>>>>>>> Hi Mohsen, >>>>>>>>>> >>>>>>>>>> can you please change the integrator in the mdp file from "md" to >>>>>>>>>> "sd'? >>>>>>>>>> >>>>>>>>>> It seems you don't have a thermostat. >>>>>>>>>> Your integrator is "md", and you set "Tcouple=no". This means you >>>>>>>>>> don't have a thermostat. You don't need to define a thermostat if >>>>>>>>>> you use the "sd" integrator. >>>>>>>>>> "SD" has some friction term in the equations of motions, this has >>>>>>>>>> the same effect as setting thermostat, given a proper value for >>>>>>>>>> tau_t is set. For more please see the GROMACS manual. >>>>>>>>>> >>>>>>>>>> General remark: For coarse grained systems it is better to use >>>>>>>>>> Langevin-type equations of motions (e.g. the SD integrator in >>>>>>>>>> GROMACS), as you loose friction between particles due to the >>>>>>>>>> coarsening. >>>>>>>>>> >>>>>>>>>> Best, >>>>>>>>>> David >>>>>>>>>> >>>>>>>>>> [email protected] schrieb am Samstag, 24. Juli 2021 um 19:51:25 >>>>>>>>>> UTC+2: >>>>>>>>>>> >>>>>>>>>>> Thanks. I tried to do simulation with the minimized structure using >>>>>>>>>>> FM potential table. But the problem remains with the same following >>>>>>>>>>> error: >>>>>>>>>>> >>>>>>>>>>> Fatal error: >>>>>>>>>>> >>>>>>>>>>> An atom moved too far between two domain decomposition steps >>>>>>>>>>> >>>>>>>>>>> This usually means that your system is not well equilibrated >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> I tried different things including using IBI potential table, >>>>>>>>>>> minimizing the minimized structure, changing the parameters in the >>>>>>>>>>> .mdp, but none of them solved the problem. I must mention that I >>>>>>>>>>> pretty new to the Gromacs and Votca. I attach the files here, that >>>>>>>>>>> would be a great if you could look at the files. Are you able to >>>>>>>>>>> run this? >>>>>>>>>>> >>>>>>>>>>> em.gro is the minimized structure and conf_cg.gro is the initial >>>>>>>>>>> structure of spc/e model. >>>>>>>>>>> >>>>>>>>>>> Thanks, >>>>>>>>>>> Mohsen >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> On Fri, Jul 23, 2021 at 9:04 PM Christoph Junghans >>>>>>>>>>> <[email protected]> wrote: >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> On Fri, Jul 23, 2021, 09:03 Mohsen Farshad <[email protected]> >>>>>>>>>>>> wrote: >>>>>>>>>>>>> >>>>>>>>>>>>> Hi Christoph, >>>>>>>>>>>>> >>>>>>>>>>>>> I use the following .mdp gromacs script adjusted from the gromacs >>>>>>>>>>>>> tutorial to minimize the our CS system: >>>>>>>>>>>>> >>>>>>>>>>>>> 1 ; minim.mdp - used as input into grompp to generate em.tpr >>>>>>>>>>>>> >>>>>>>>>>>>> 2 ; Parameters describing what to do, when to stop and what to >>>>>>>>>>>>> save >>>>>>>>>>>>> >>>>>>>>>>>>> 3 integrator = steep ; Algorithm (steep = steepest >>>>>>>>>>>>> descent minimization) >>>>>>>>>>>>> >>>>>>>>>>>>> 4 emtol = 1000.0 ; Stop minimization when the >>>>>>>>>>>>> maximum force < 1000.0 kJ/mol/nm >>>>>>>>>>>>> >>>>>>>>>>>>> 5 emstep = 0.001 ; Minimization step size >>>>>>>>>>>>> >>>>>>>>>>>>> 6 nsteps = 100000 ; Maximum number of >>>>>>>>>>>>> (minimization) steps to perform >>>>>>>>>>>>> >>>>>>>>>>>>> 7 >>>>>>>>>>>>> >>>>>>>>>>>>> 8 ; Parameters describing how to find the neighbors of each >>>>>>>>>>>>> atom and how to calculate the interactions >>>>>>>>>>>>> >>>>>>>>>>>>> 9 nstlist = 1 ; Frequency to update the neighbor >>>>>>>>>>>>> list and long range forces >>>>>>>>>>>>> >>>>>>>>>>>>> 10 ns_type = grid ; Method to determine neighbor >>>>>>>>>>>>> list (simple, grid) >>>>>>>>>>>>> >>>>>>>>>>>>> 11 coulombtype = Reaction-Field ; Treatment of long >>>>>>>>>>>>> range electrostatic interactions >>>>>>>>>>>>> >>>>>>>>>>>>> 12 rcoulomb = 1.0 ; Short-range electrostatic >>>>>>>>>>>>> cut-off >>>>>>>>>>>>> >>>>>>>>>>>>> 13 rvdw = 1.0 ; Short-range Van der Waals >>>>>>>>>>>>> cut-off >>>>>>>>>>>>> >>>>>>>>>>>>> 14 pbc = xyz ; Periodic Boundary Conditions in >>>>>>>>>>>>> all 3 dimensions >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> and I get the following error: >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> Steepest Descents converged to machine precision in 8003 steps, >>>>>>>>>>>>> >>>>>>>>>>>>> but did not reach the requested Fmax < 1000. >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> Is this the right way to minimize the system? If so is there >>>>>>>>>>>>> something wrong with the initial configuration? >>>>>>>>>>>> >>>>>>>>>>>> The mdp looks right! The force limit isn't super important as long >>>>>>>>>>>> as it is converted. I would go ahead now and give the cg run >>>>>>>>>>>> another try with the minimized configuration as starting point. >>>>>>>>>>>> >>>>>>>>>>>> Christoph >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> Thanks, >>>>>>>>>>>>> Mohsen >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> On Thu, Jul 22, 2021 at 2:41 PM Christoph Junghans >>>>>>>>>>>>> <[email protected]> wrote: >>>>>>>>>>>>>> >>>>>>>>>>>>>> On Thu, Jul 22, 2021 at 10:39 AM Mohsen Farshad >>>>>>>>>>>>>> <[email protected]> wrote: >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > Thank you very much. I am running the CG simulation using the >>>>>>>>>>>>>> > FM potential table obtained through the force-matching process >>>>>>>>>>>>>> > in the force_matching folder and grompp.mdp from the atomistic >>>>>>>>>>>>>> > folder. I receive the below error after the following commands: >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > gmx grompp -f grompp.mdp -p topol.top -c conf_cg.gro >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > gmx mdrun -table table_CG_CG.xvg >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > Fatal error: >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > An atom moved too far between two domain decomposition steps >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > This usually means that your system is not well equilibrated >>>>>>>>>>>>>> Yeah, this error basically means your system exploded, I would >>>>>>>>>>>>>> try to >>>>>>>>>>>>>> run a minimization first. >>>>>>>>>>>>>> >>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>> >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > I attach all the files here. >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > Thanks, >>>>>>>>>>>>>> > Mohsen >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > On Thu, Jul 22, 2021 at 9:05 AM Christoph Junghans >>>>>>>>>>>>>> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> On Wed, Jul 21, 2021 at 8:26 PM Mohsen Farshad >>>>>>>>>>>>>> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > After I run the following command: >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > csg_gmxtopol --top topol.tpr --cg water.xml --out topol_cg >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > the following topol_cg is generated: >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > SOL 3 >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > [atoms] >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > ; nr type resnr residue atom cgnr charge mass >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > 1 CG 1 RES CG 1 0.000000 18.015400 >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > Is this incomplete? Is the attached spc/e topology file >>>>>>>>>>>>>> >> > from the IBI folder belong to the coarse-graining spc/e? If >>>>>>>>>>>>>> >> > so do you have any insight in regards to why the above >>>>>>>>>>>>>> >> > topology file is not the same as the attached file? >>>>>>>>>>>>>> >> Yes, it is incomplete, the help of csg_gmxtopol says it all: >>>>>>>>>>>>>> >> "Create skeleton for gromacs topology based on atomistic >>>>>>>>>>>>>> >> topology >>>>>>>>>>>>>> >> and a mapping file. File still needs to be modified by the >>>>>>>>>>>>>> >> user." >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> IBI is basically running the cg simulation over and over >>>>>>>>>>>>>> >> again without >>>>>>>>>>>>>> >> knowing the potential, hence the topology from the tutorials >>>>>>>>>>>>>> >> is just >>>>>>>>>>>>>> >> the cg one. >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> csg_gmxtopol can only deal with one molecule type right now >>>>>>>>>>>>>> >> (patches >>>>>>>>>>>>>> >> welcome), hence the generated topology is missing some block >>>>>>>>>>>>>> >> incl. >>>>>>>>>>>>>> >> defaults, atomtypes, system, molecules and maybe other funky >>>>>>>>>>>>>> >> things >>>>>>>>>>>>>> >> you want to do in the cg simulation. >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> Please have a look at the gromacs manual on how to write a >>>>>>>>>>>>>> >> topology >>>>>>>>>>>>>> >> file, it is really not that hard. >>>>>>>>>>>>>> >> https://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#topology-file >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> Christoph >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > Thanks, >>>>>>>>>>>>>> >> > Mohsen >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > On Wed, Jul 21, 2021 at 9:32 PM Christoph Junghans >>>>>>>>>>>>>> >> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> On Wed, Jul 21, 2021 at 19:20 Mohsen Farshad >>>>>>>>>>>>>> >> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> This means I have to use the following command to make >>>>>>>>>>>>>> >> >>> the CG topology file: >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> "csg_gmxtopol --top topol.top --cg water.xml --out >>>>>>>>>>>>>> >> >>> topol_CG.top" >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> where water.xml and topol.top can be found in the SPC/E >>>>>>>>>>>>>> >> >>> tutorial in the atomistic folder. >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> and for making the configuration file I can use the >>>>>>>>>>>>>> >> >>> center of mass of water molecules which is made by >>>>>>>>>>>>>> >> >>> mapping command from atomistic SPC/E using the following >>>>>>>>>>>>>> >> >>> commands: >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> echo "Mapping confout.gro to get the starting >>>>>>>>>>>>>> >> >>> configuration for coarse-grain >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> csg_map --top topol.tpr --trj conf.gro --cg water.xml >>>>>>>>>>>>>> >> >>> --out conf_cg.gro >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> In the same way, it is asking the user to do it in the >>>>>>>>>>>>>> >> >>> tutorial. >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> Please let me know if any of the above commands or >>>>>>>>>>>>>> >> >>> relevant explanation to create the topology and >>>>>>>>>>>>>> >> >>> configuration of the CG system is wrong. >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> All correct, you might have to check and hand-edit the >>>>>>>>>>>>>> >> >> generated topol.top. >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> For spc/e you could also use the topology from the ibi >>>>>>>>>>>>>> >> >> tutorial. >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> Christoph >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> Thanks, >>>>>>>>>>>>>> >> >>> Mohsen >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> On Wed, Jul 21, 2021 at 5:25 PM Christoph Junghans >>>>>>>>>>>>>> >> >>> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> On Wed, Jul 21, 2021 at 3:15 PM Mohsen Farshad >>>>>>>>>>>>>> >> >>>> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > Thank you very much! I have still a single remaining >>>>>>>>>>>>>> >> >>>> > confusion. >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > Does this mean if I use atomistic configuration and >>>>>>>>>>>>>> >> >>>> > topology files with GC potential table, the system >>>>>>>>>>>>>> >> >>>> > automatically runs coarse-grained simulation using the >>>>>>>>>>>>>> >> >>>> > following commands: >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> No you will have to use a cg topology and configuration >>>>>>>>>>>>>> >> >>>> file. >>>>>>>>>>>>>> >> >>>> For the former you can csg_ gmxtopol, which will >>>>>>>>>>>>>> >> >>>> generate a good starting point. >>>>>>>>>>>>>> >> >>>> For the latter, you can just map the atomistic >>>>>>>>>>>>>> >> >>>> configuration file. >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> Christoph >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > gmx grompp -f grompp.mdp - p topol.top -c conf.gro >>>>>>>>>>>>>> >> >>>> > gmx mdrun -table table_CG_CG.xvg >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > where conf.gro and topol are atomistic configuration >>>>>>>>>>>>>> >> >>>> > and topology files, and table_CG_CG.xvg is the >>>>>>>>>>>>>> >> >>>> > potential table extracted from FM technique. >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > Thanks, >>>>>>>>>>>>>> >> >>>> > Mohsen >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > On Wed, Jul 21, 2021 at 5:09 PM Christoph Junghans >>>>>>>>>>>>>> >> >>>> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> On Wed, Jul 21, 2021 at 12:45 PM Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > Hi Christoph, >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > Is this correction answer to my question number 2, >>>>>>>>>>>>>> >> >>>> >> > "Does the FM technique aim to extract a table >>>>>>>>>>>>>> >> >>>> >> > potential for CG system from the atomistic system >>>>>>>>>>>>>> >> >>>> >> > with matching the forces? Can we use this extracted >>>>>>>>>>>>>> >> >>>> >> > FM potential table for CG simulations --- not IBI, >>>>>>>>>>>>>> >> >>>> >> > just normal CG MD simulation? If so would you >>>>>>>>>>>>>> >> >>>> >> > please let me know how can I use this potential >>>>>>>>>>>>>> >> >>>> >> > table to run CG simulations and what files are >>>>>>>>>>>>>> >> >>>> >> > needed for that?": >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > gmx grompp -f grompp.mdp - p topol.top -c >>>>>>>>>>>>>> >> >>>> >> > confout.gro >>>>>>>>>>>>>> >> >>>> >> > gmx mdrun -table table_CG_CG.xvg >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > where confout.gro is GC configuration file, and >>>>>>>>>>>>>> >> >>>> >> > table_CG_CG.xvg is the potential table extracted >>>>>>>>>>>>>> >> >>>> >> > from FM technique. >>>>>>>>>>>>>> >> >>>> >> Yes that that is correct, but can also use the mapped >>>>>>>>>>>>>> >> >>>> >> atomistic >>>>>>>>>>>>>> >> >>>> >> conf.gro instead of confout.gro >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> Christoph >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > Thanks, >>>>>>>>>>>>>> >> >>>> >> > Mohsen >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > On Wed, Jul 21, 2021 at 11:56 AM Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> Thanks for the explanation. I have still some >>>>>>>>>>>>>> >> >>>> >> >> difficulty understanding the process, and I have >>>>>>>>>>>>>> >> >>>> >> >> the following questions: >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> 1. Are C6 and C12 are literally summed up ("+") or >>>>>>>>>>>>>> >> >>>> >> >> they are just combined during the FM process --- >>>>>>>>>>>>>> >> >>>> >> >> essentially they have not ever gotten separated? >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> 2. Does the FM technique aim to extract a table >>>>>>>>>>>>>> >> >>>> >> >> potential for CG system from the atomistic system >>>>>>>>>>>>>> >> >>>> >> >> with matching the forces? Can we use this >>>>>>>>>>>>>> >> >>>> >> >> extracted FM potential table for CG simulations >>>>>>>>>>>>>> >> >>>> >> >> --- not IBI, just normal CG MD simulation? If so >>>>>>>>>>>>>> >> >>>> >> >> would you please let me know how can I use this >>>>>>>>>>>>>> >> >>>> >> >> potential table to run CG simulations and what >>>>>>>>>>>>>> >> >>>> >> >> files are needed for that? >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> Thank you, >>>>>>>>>>>>>> >> >>>> >> >> Mohsen >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> On Tue, Jul 20, 2021 at 5:07 PM Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> On Tue, Jul 20, 2021 at 8:47 AM Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> >>> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > Thanks for the explanation. I am a bit >>>>>>>>>>>>>> >> >>>> >> >>> > confused. Is there any repulsion term in the >>>>>>>>>>>>>> >> >>>> >> >>> > Votca potential? Would you please explain what >>>>>>>>>>>>>> >> >>>> >> >>> > kind of potential is that? >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> Gromacs just has the C6 and C12 tables columns, >>>>>>>>>>>>>> >> >>>> >> >>> but in the case of >>>>>>>>>>>>>> >> >>>> >> >>> VOTCA we just add the C6 and C12 parts together >>>>>>>>>>>>>> >> >>>> >> >>> and you can make one >>>>>>>>>>>>>> >> >>>> >> >>> of them zero. >>>>>>>>>>>>>> >> >>>> >> >>> (see >>>>>>>>>>>>>> >> >>>> >> >>> https://manual.gromacs.org/documentation/2019.5/reference-manual/special/tabulated-interaction-functions.html#user-specified-potential-functions) >>>>>>>>>>>>>> >> >>>> >> >>> Basically because it is not easy to separate the >>>>>>>>>>>>>> >> >>>> >> >>> C6 from the C12 part >>>>>>>>>>>>>> >> >>>> >> >>> and also because you can do some funky things by >>>>>>>>>>>>>> >> >>>> >> >>> using the C6 part for >>>>>>>>>>>>>> >> >>>> >> >>> something else. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > Also in SPCE tutorial, to run CG simulation, it >>>>>>>>>>>>>> >> >>>> >> >>> > is suggested to use the files for ibi example. >>>>>>>>>>>>>> >> >>>> >> >>> > I have a few questions in regards to this part >>>>>>>>>>>>>> >> >>>> >> >>> > of the tutorial: >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > 1. What command should I use to run coarse >>>>>>>>>>>>>> >> >>>> >> >>> > grain: >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > "gmx grompp" and then "gmx mdrun -v" >>>>>>>>>>>>>> >> >>>> >> >>> This runs a MD simulation directly only use that >>>>>>>>>>>>>> >> >>>> >> >>> after coarse-graining >>>>>>>>>>>>>> >> >>>> >> >>> or for atomistic simulation. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > or "csg_inverse --options settings.xml" >>>>>>>>>>>>>> >> >>>> >> >>> This is the right command to do IBI >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > 1. Would you explicitly explain how should I >>>>>>>>>>>>>> >> >>>> >> >>> > adjust the settings.xml to make it compatible >>>>>>>>>>>>>> >> >>>> >> >>> > with the potential table that comes from FM. >>>>>>>>>>>>>> >> >>>> >> >>> > The current IBI setting.xml uses IBI >>>>>>>>>>>>>> >> >>>> >> >>> > interactive algorithm. Is that needed to run CG >>>>>>>>>>>>>> >> >>>> >> >>> > simulation using FM potential? --- if >>>>>>>>>>>>>> >> >>>> >> >>> > setting.xml is not needed please ignore this >>>>>>>>>>>>>> >> >>>> >> >>> > question. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> FM is a different CG method than IBI. FM is one >>>>>>>>>>>>>> >> >>>> >> >>> shot and done, while >>>>>>>>>>>>>> >> >>>> >> >>> IBI is iterative. >>>>>>>>>>>>>> >> >>>> >> >>> You could use the FM potential as a starting >>>>>>>>>>>>>> >> >>>> >> >>> potential for IBI, but >>>>>>>>>>>>>> >> >>>> >> >>> this is kind of pointless as FM matches the >>>>>>>>>>>>>> >> >>>> >> >>> forces, while IBI matches >>>>>>>>>>>>>> >> >>>> >> >>> the structure. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > 3. For CG simulation the CG configuration >>>>>>>>>>>>>> >> >>>> >> >>> > should be used or atomistic one? >>>>>>>>>>>>>> >> >>>> >> >>> The CG one. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > Thank you, >>>>>>>>>>>>>> >> >>>> >> >>> > Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > On Mon, Jul 19, 2021 at 10:38 PM Christoph >>>>>>>>>>>>>> >> >>>> >> >>> > Junghans <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> On Mon, Jul 19, 2021 at 5:47 PM Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> >>> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > Here are the potential, force, and output >>>>>>>>>>>>>> >> >>>> >> >>> >> > potentials. Would you please let me know >>>>>>>>>>>>>> >> >>>> >> >>> >> > whether they are correct? >>>>>>>>>>>>>> >> >>>> >> >>> >> The outcomes are actually correct. >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> Your forces and the potential ends at 0.9nm >>>>>>>>>>>>>> >> >>>> >> >>> >> and so is the xvg file. >>>>>>>>>>>>>> >> >>>> >> >>> >> The values smaller than 0.9nm are not zero. >>>>>>>>>>>>>> >> >>>> >> >>> >> We shift the potential in such a way that it >>>>>>>>>>>>>> >> >>>> >> >>> >> is zero at the cutoff, >>>>>>>>>>>>>> >> >>>> >> >>> >> hence all values for r> 0.9nm are zero. >>>>>>>>>>>>>> >> >>>> >> >>> >> We put the values in the C12 column of the >>>>>>>>>>>>>> >> >>>> >> >>> >> gromacs xvg table, hence >>>>>>>>>>>>>> >> >>>> >> >>> >> columns 2-5 are empty and only columns 6+7 >>>>>>>>>>>>>> >> >>>> >> >>> >> have numbers. >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > Thank you, >>>>>>>>>>>>>> >> >>>> >> >>> >> > Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > On Mon, Jul 19, 2021 at 6:34 PM Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> > Junghans <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> On Mon, Jul 19, 2021 at 3:04 PM Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> >> Farshad <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Hi Christoph, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > I was able to install the Votca using >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Spack. However, going through the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > tutorial I confronted an error after >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > executing the following command: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > csg_call table integrate CG-CG.force >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > CG-CG.pot >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > The last lines of the error is as follows: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > #000: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > /tmp/tuo98996/spack-stage/spack-stage-hdf5-1.10.7-3mcrng3jtezm72xs2i2fbwpwzogxsupf/spack-src/src/H5T.c >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > line 1708 in H5Tcopy(): not a datatype >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > or dataset >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > major: Invalid arguments to routine >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > minor: Inappropriate type >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Running subscript 'table_integrate.pl >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > CG-CG.force CG-CG.pot' (from tags table >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > integrate) dir >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > /home/tuo98996/spack/opt/spack/linux-centos7-broadwell/gcc-9.3.0/votca-csg-stable-7slgbunnjcw6657pwdjeshozxpfzi3d5/share/votca/scripts/invers >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > The resulting CG table potential is zero >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > for all the distances. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> The integrate script will only act on the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> first valid point, usually >>>>>>>>>>>>>> >> >>>> >> >>> >> >> marked with "i" in the last column of the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> force table. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> So that might be the problem. Otherwise >>>>>>>>>>>>>> >> >>>> >> >>> >> >> send us the force table and we >>>>>>>>>>>>>> >> >>>> >> >>> >> >> can have a look as well. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Looking forward to your feedback, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Thanks, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > On Thu, Jul 15, 2021 at 7:02 PM Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Junghans <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Can you run "spack cd -b >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> votca-csg@stable" and look for a .log >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> file in there? >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> On Thu, Jul 15, 2021 at 2:42 PM Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Farshad <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > On the cluster, the run is not ending >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > now. In my own machine, it says: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > ==> Error: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > votca-csg-stable-t3g3evics7o4vvqtxxunsnx2p67u56bg: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > Package was not installed >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > ==> Error: Installation request >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > failed. Refer to reported errors for >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > failing package(s). >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > The last comment on the cluster is >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > following: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > [+] >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > /home/tuo98996/spack/opt/spack/linux-centos7-haswell/gcc-4.8.5/gromacs-2019.6-xtfitykzurvzarvflpj2v6cu3wywr5fc >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > On Thu, Jul 15, 2021 at 4:38 PM >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > Christoph Junghans <[email protected]> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> On Thu, Jul 15, 2021 at 2:34 PM >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Mohsen Farshad <[email protected]> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Hi Christoph, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > After cloning Spack I inserted the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > following commands on my own >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > machine and the cluster, but >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > neither machines were able to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > successfully complete the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > installation after a relatively >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > long time. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > git clone >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > https://github.com/spack/spack.git >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > spack >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > source >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > spack/share/spack/setup-env.sh >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > spack install votca-csg@stable >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Do you think there is something >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > wrong with the compiler or I am >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > missing some commands and >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > installation is more complicated >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > than I am thinking of? >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Can you post the error message? >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > I have made sure the Spack is >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > updated. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Looking forward to hearing from you, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Thanks, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > On Sat, Jul 10, 2021 at 10:01 AM >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> On Fri, Jul 9, 2021 at 3:52 PM >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > On Fri, Jul 9, 2021 at 3:42 PM >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > <[email protected]> wrote: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Hi Votca developers, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Is there a way to solve this >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > issue without the need for >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > installation of "votca@stable" >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > using spack? >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Not really, we really have to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > make a 2021.1 release and bump >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > the spackage. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Alternatively, you could apply >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > the code change of the patch >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > (https://github.com/votca/tools/commit/6bb7e35ba7d1a31247eafb323be2777ec0439cfe) >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > manually. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > I also made a quick fix in >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > spack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > https://github.com/spack/spack/pull/24815 >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Once that is merged, you should >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > be good to go. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> The fix is part of spack now, just >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> pull the latest version of spack >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> and everything should be fine. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Christoph >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Thanks, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Mohsen >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > ---------- Forwarded message >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > --------- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > From: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > [email protected] >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > <Unknown> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Date: Thursday, July 8, 2021 >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > at 6:09:31 PM UTC-4 >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Subject: C++ Compiler issue >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > To: [email protected] >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > <Unknown> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Hi Votca developers, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > My question: C++ Compiler >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > issue: I am trying to install >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > VOTCA on a supercomputer using >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > spack. I am getting a C++ >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > error. Could you please have a >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > look at the attached log file? >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > I am trying to figure out what >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > my next steps are. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Response from Christoph: The >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > issue you found is already >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > fixed (see >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > https://github.com/votca/tools/pull/361), >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > but not part of a release >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > yet. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > You can install "votca@stable" >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > using spack to get the fix. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Apologies for the test email. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Thank you >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Akash >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > You received this message >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > because you are subscribed to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > the Google Groups "votca" >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > To unsubscribe from this group >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > and stop receiving emails from >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > To view this discussion on the >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > > https://groups.google.com/d/msgid/votca/4ee1f111-852d-4526-9920-55cfe9b110e9n%40googlegroups.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> > Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> You received this message because >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> you are subscribed to the Google >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> To unsubscribe from this group and >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> stop receiving emails from it, >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> send an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> To view this discussion on the web >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e42Gj-VuA2sudLLec34W8J5RNuu0ocod9C8aee7jwoMEg%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > You received this message because >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > you are subscribed to the Google >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > To unsubscribe from this group and >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > stop receiving emails from it, send >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > To view this discussion on the web >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> > https://groups.google.com/d/msgid/votca/CAAbE4DpAJGCt-_E9RLcOQOA8QQ0jDcsm4AyHtHVfGN4JMZiqdA%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> You received this message because you >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> are subscribed to the Google Groups >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> To unsubscribe from this group and >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> stop receiving emails from it, send >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> To view this discussion on the web >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e4cEtmjOuKO3QEMgoHsZSyAJ%3Dp5%2BPS2bihs25p6S%3DkZSA%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > You received this message because you >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > are subscribed to the Google Groups >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > To unsubscribe from this group and >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > stop receiving emails from it, send an >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > email to [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > To view this discussion on the web >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> > https://groups.google.com/d/msgid/votca/CAAbE4Dq6vsiEjqxsJGoVLawnA4VwPzLaCbO7zn3Avn2xJoa5rg%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> You received this message because you >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> are subscribed to the Google Groups >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> receiving emails from it, send an email >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> to [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e6UhCYcqbPEb5tNk7E4dS6-4OZGzmtA9tjc7zUNsAcg2A%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > subscribed to the Google Groups "votca" >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > receiving emails from it, send an email >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > to [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> > https://groups.google.com/d/msgid/votca/CAAbE4DqTUn3QnuN1QFwb6UBnouvgbFzAJWfb9YeuL8sPNc7LvQ%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> >> --- >>>>>>>>>>>>>> >> >>>> >> >>> >> >> You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> >> >> subscribed to the Google Groups "votca" >>>>>>>>>>>>>> >> >>>> >> >>> >> >> group. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> >> >> receiving emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> >> [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> >> https://groups.google.com/d/msgid/votca/CAHG27e67gFfpCoCrSE3LqRUd_JJkxhzrX%2BiZjaXqWPZL6KSTXQ%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> > Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> >>> >> > Ph.D. Chemistry >>>>>>>>>>>>>> >> >>>> >> >>> >> > University of Maine >>>>>>>>>>>>>> >> >>>> >> >>> >> > >>>>>>>>>>>>>> >> >>>> >> >>> >> > -- >>>>>>>>>>>>>> >> >>>> >> >>> >> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> > --- >>>>>>>>>>>>>> >> >>>> >> >>> >> > You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> >> > subscribed to the Google Groups "votca" >>>>>>>>>>>>>> >> >>>> >> >>> >> > group. >>>>>>>>>>>>>> >> >>>> >> >>> >> > To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> >> > receiving emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> > [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> > To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> > https://groups.google.com/d/msgid/votca/CAAbE4Dr9PXU%3D7j4%3D0TP-azBAHucna2WoWpZxz%3DCGqReCrGnaFA%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >> >>>>>>>>>>>>>> >> >>>> >> >>> >> -- >>>>>>>>>>>>>> >> >>>> >> >>> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> >> --- >>>>>>>>>>>>>> >> >>>> >> >>> >> You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> >> subscribed to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> >> To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> >> receiving emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> >> [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> >> https://groups.google.com/d/msgid/votca/CAHG27e43wNAE%2BD_a4NhA9sCmJT8O8rMd4JpTW-fHrHBU0oOLAg%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> > >>>>>>>>>>>>>> >> >>>> >> >>> > -- >>>>>>>>>>>>>> >> >>>> >> >>> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> > --- >>>>>>>>>>>>>> >> >>>> >> >>> > You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> > subscribed to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> > To unsubscribe from this group and stop >>>>>>>>>>>>>> >> >>>> >> >>> > receiving emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> > [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> > To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> > https://groups.google.com/d/msgid/votca/CAAbE4Doyh8wWXaPFoYxHtMPdnrMDA%2BjtBhnPmY3nE9X60asS2g%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> -- >>>>>>>>>>>>>> >> >>>> >> >>> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> >>> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>> >>>>>>>>>>>>>> >> >>>> >> >>> -- >>>>>>>>>>>>>> >> >>>> >> >>> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> >>> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> >>> --- >>>>>>>>>>>>>> >> >>>> >> >>> You received this message because you are >>>>>>>>>>>>>> >> >>>> >> >>> subscribed to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> >>> To unsubscribe from this group and stop receiving >>>>>>>>>>>>>> >> >>>> >> >>> emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> >>> [email protected]. >>>>>>>>>>>>>> >> >>>> >> >>> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> >>> https://groups.google.com/d/msgid/votca/CAHG27e5X1WAuY55LbM3_o5JP2ubHRgJexuHoO0_89bn2YcXvzw%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> >>>>>>>>>>>>>> >> >>>> >> >> -- >>>>>>>>>>>>>> >> >>>> >> >> Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> >> Ph.D. Chemistry >>>>>>>>>>>>>> >> >>>> >> >> University of Maine >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > -- >>>>>>>>>>>>>> >> >>>> >> > Mohsen Farshad >>>>>>>>>>>>>> >> >>>> >> > Ph.D. Chemistry >>>>>>>>>>>>>> >> >>>> >> > University of Maine >>>>>>>>>>>>>> >> >>>> >> > >>>>>>>>>>>>>> >> >>>> >> > -- >>>>>>>>>>>>>> >> >>>> >> > Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> > https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> > --- >>>>>>>>>>>>>> >> >>>> >> > You received this message because you are >>>>>>>>>>>>>> >> >>>> >> > subscribed to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> > To unsubscribe from this group and stop receiving >>>>>>>>>>>>>> >> >>>> >> > emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> > [email protected]. >>>>>>>>>>>>>> >> >>>> >> > To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> > https://groups.google.com/d/msgid/votca/CAAbE4DpT89%2BR7m3%3DoFnT_JiEtV6Kx%3DuNSqohEZ5AW8bEBiFygg%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> -- >>>>>>>>>>>>>> >> >>>> >> Christoph Junghans >>>>>>>>>>>>>> >> >>>> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >> >>>>>>>>>>>>>> >> >>>> >> -- >>>>>>>>>>>>>> >> >>>> >> Join us on Slack: >>>>>>>>>>>>>> >> >>>> >> https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> >> --- >>>>>>>>>>>>>> >> >>>> >> You received this message because you are subscribed >>>>>>>>>>>>>> >> >>>> >> to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> >> To unsubscribe from this group and stop receiving >>>>>>>>>>>>>> >> >>>> >> emails from it, send an email to >>>>>>>>>>>>>> >> >>>> >> [email protected]. >>>>>>>>>>>>>> >> >>>> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> >> https://groups.google.com/d/msgid/votca/CAHG27e6UmuWsd0XJ0NBE6McMTgsYPArPRDNo5OySir-jpAJNYQ%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > -- >>>>>>>>>>>>>> >> >>>> > Mohsen Farshad >>>>>>>>>>>>>> >> >>>> > Ph.D. Chemistry >>>>>>>>>>>>>> >> >>>> > University of Maine >>>>>>>>>>>>>> >> >>>> > >>>>>>>>>>>>>> >> >>>> > -- >>>>>>>>>>>>>> >> >>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> > --- >>>>>>>>>>>>>> >> >>>> > You received this message because you are subscribed >>>>>>>>>>>>>> >> >>>> > to the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> > To unsubscribe from this group and stop receiving >>>>>>>>>>>>>> >> >>>> > emails from it, send an email to >>>>>>>>>>>>>> >> >>>> > [email protected]. >>>>>>>>>>>>>> >> >>>> > To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> > https://groups.google.com/d/msgid/votca/CAAbE4DpX7MN5NOxQC5SBbQfKESFyVt0iL_jb0sD4%3DVb3%2BMh%2B6w%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> -- >>>>>>>>>>>>>> >> >>>> Christoph Junghans >>>>>>>>>>>>>> >> >>>> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> -- >>>>>>>>>>>>>> >> >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>>> --- >>>>>>>>>>>>>> >> >>>> You received this message because you are subscribed to >>>>>>>>>>>>>> >> >>>> the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>>> To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>> >> >>>> from it, send an email to [email protected]. >>>>>>>>>>>>>> >> >>>> >>>>>>>>>>>>>> >> >>>> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>>> https://groups.google.com/d/msgid/votca/CAHG27e6FpEd1X1WGSAMsp__Sj62-%2Bu_d%2BxVgOhRV1am_LDQOcg%40mail.gmail.com. >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> -- >>>>>>>>>>>>>> >> >>> Mohsen Farshad >>>>>>>>>>>>>> >> >>> Ph.D. Chemistry >>>>>>>>>>>>>> >> >>> University of Maine >>>>>>>>>>>>>> >> >>> >>>>>>>>>>>>>> >> >>> -- >>>>>>>>>>>>>> >> >>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >>> --- >>>>>>>>>>>>>> >> >>> You received this message because you are subscribed to >>>>>>>>>>>>>> >> >>> the Google Groups "votca" group. >>>>>>>>>>>>>> >> >>> To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>> >> >>> from it, send an email to [email protected]. >>>>>>>>>>>>>> >> >>> To view this discussion on the web visit >>>>>>>>>>>>>> >> >>> https://groups.google.com/d/msgid/votca/CAAbE4DoRNR8xanjRDrxEjAzyLomyP9CYYqMngLo_3dBAFvSf6A%40mail.gmail.com. >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> -- >>>>>>>>>>>>>> >> >> Christoph Junghans >>>>>>>>>>>>>> >> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >> >>>>>>>>>>>>>> >> >> -- >>>>>>>>>>>>>> >> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> >> --- >>>>>>>>>>>>>> >> >> You received this message because you are subscribed to >>>>>>>>>>>>>> >> >> the Google Groups "votca" group. >>>>>>>>>>>>>> >> >> To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>> >> >> from it, send an email to [email protected]. >>>>>>>>>>>>>> >> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> >> https://groups.google.com/d/msgid/votca/CAHG27e4P_O0e-GhHc0YFS8EbTVOWBdttib7t4W6LQrQuf6xUgQ%40mail.gmail.com. >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > -- >>>>>>>>>>>>>> >> > Mohsen Farshad >>>>>>>>>>>>>> >> > Ph.D. Chemistry >>>>>>>>>>>>>> >> > University of Maine >>>>>>>>>>>>>> >> > >>>>>>>>>>>>>> >> > -- >>>>>>>>>>>>>> >> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> > --- >>>>>>>>>>>>>> >> > You received this message because you are subscribed to the >>>>>>>>>>>>>> >> > Google Groups "votca" group. >>>>>>>>>>>>>> >> > To unsubscribe from this group and stop receiving emails >>>>>>>>>>>>>> >> > from it, send an email to [email protected]. >>>>>>>>>>>>>> >> > To view this discussion on the web visit >>>>>>>>>>>>>> >> > https://groups.google.com/d/msgid/votca/CAAbE4DoZRS_df_i-rwGQn0wwz9gXz3UmKt8gtnzib%3DrPpHZTBQ%40mail.gmail.com. >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> -- >>>>>>>>>>>>>> >> Christoph Junghans >>>>>>>>>>>>>> >> Web: http://www.compphys.de >>>>>>>>>>>>>> >> >>>>>>>>>>>>>> >> -- >>>>>>>>>>>>>> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> >> --- >>>>>>>>>>>>>> >> You received this message because you are subscribed to the >>>>>>>>>>>>>> >> Google Groups "votca" group. >>>>>>>>>>>>>> >> To unsubscribe from this group and stop receiving emails from >>>>>>>>>>>>>> >> it, send an email to [email protected]. >>>>>>>>>>>>>> >> To view this discussion on the web visit >>>>>>>>>>>>>> >> https://groups.google.com/d/msgid/votca/CAHG27e5f1f9UkfU%3DjXuOjx%3DhBufBLMEVL1b6Dpm9rFPgFyyG6Q%40mail.gmail.com. >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > -- >>>>>>>>>>>>>> > Mohsen Farshad >>>>>>>>>>>>>> > Ph.D. Chemistry >>>>>>>>>>>>>> > University of Maine >>>>>>>>>>>>>> > >>>>>>>>>>>>>> > -- >>>>>>>>>>>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> > --- >>>>>>>>>>>>>> > You received this message because you are subscribed to the >>>>>>>>>>>>>> > Google Groups "votca" group. >>>>>>>>>>>>>> > To unsubscribe from this group and stop receiving emails from >>>>>>>>>>>>>> > it, send an email to [email protected]. >>>>>>>>>>>>>> > To view this discussion on the web visit >>>>>>>>>>>>>> > https://groups.google.com/d/msgid/votca/CAAbE4DphKMo202XFNH3L7Ywh5r%3D6JP%2BBnB_TzhRmfVQPpVzVmg%40mail.gmail.com. >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> -- >>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>> >>>>>>>>>>>>>> -- >>>>>>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>>> --- >>>>>>>>>>>>>> You received this message because you are subscribed to the >>>>>>>>>>>>>> Google Groups "votca" group. >>>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from >>>>>>>>>>>>>> it, send an email to [email protected]. >>>>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e5C3SM85AwMbtR8rtG2VtMrTBAzonzW5cGR99617Rx3%3Dw%40mail.gmail.com. >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> -- >>>>>>>>>>>>> Mohsen Farshad >>>>>>>>>>>>> Ph.D. Chemistry >>>>>>>>>>>>> University of Maine >>>>>>>>>>>>> >>>>>>>>>>>>> -- >>>>>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>>> --- >>>>>>>>>>>>> You received this message because you are subscribed to the >>>>>>>>>>>>> Google Groups "votca" group. >>>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>>>>>>>>>>> send an email to [email protected]. >>>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>>> https://groups.google.com/d/msgid/votca/CAAbE4DqyhA-iO3Grzmt3aRJz8BkS2M%2BqF2vcuJYAjmvxxvDgRg%40mail.gmail.com. >>>>>>>>>>>> >>>>>>>>>>>> -- >>>>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>>>> --- >>>>>>>>>>>> You received this message because you are subscribed to the Google >>>>>>>>>>>> Groups "votca" group. >>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>>>>>>>>>> send an email to [email protected]. >>>>>>>>>>>> >>>>>>>>>>>> To view this discussion on the web visit >>>>>>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e7_vk5jx4fjmfrpy%3DnKQXKzB1cjoZQZemE48V41gys4SA%40mail.gmail.com. >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> -- >>>>>>>>>>> Mohsen Farshad >>>>>>>>>>> Ph.D. Chemistry >>>>>>>>>>> University of Maine >>>>>>>>>> >>>>>>>>>> -- >>>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>>> --- >>>>>>>>>> You received this message because you are subscribed to the Google >>>>>>>>>> Groups "votca" group. >>>>>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>>>>>>>> send an email to [email protected]. >>>>>>>>>> >>>>>>>>>> To view this discussion on the web visit >>>>>>>>>> https://groups.google.com/d/msgid/votca/e3e77efb-2398-40af-8cf4-8058f6583ddbn%40googlegroups.com. >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> -- >>>>>>>>> Mohsen Farshad >>>>>>>>> Ph.D. Chemistry >>>>>>>>> University of Maine >>>>>>>> >>>>>>>> -- >>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>> --- >>>>>>>> You received this message because you are subscribed to the Google >>>>>>>> Groups "votca" group. >>>>>>>> To unsubscribe from this group and stop receiving emails from it, send >>>>>>>> an email to [email protected]. >>>>>>>> >>>>>>>> To view this discussion on the web visit >>>>>>>> https://groups.google.com/d/msgid/votca/8da04045-884c-493b-ad0b-e511a45e6b1dn%40googlegroups.com. >>>>>>> >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> Mohsen Farshad >>>>>>> Ph.D. Chemistry >>>>>>> University of Maine >>>>>> >>>>>> -- >>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>> --- >>>>>> You received this message because you are subscribed to the Google >>>>>> Groups "votca" group. >>>>>> To unsubscribe from this group and stop receiving emails from it, send >>>>>> an email to [email protected]. >>>>>> To view this discussion on the web visit >>>>>> https://groups.google.com/d/msgid/votca/e7b07df5-4862-47ef-b33c-ca644d0c07d3n%40googlegroups.com. >>>>> >>>>> >>>>> >>>>> -- >>>>> Mohsen Farshad >>>>> Ph.D. Chemistry >>>>> University of Maine >>>> >>>> >>>> >>>> -- >>>> Mohsen Farshad >>>> Ph.D. Chemistry >>>> University of Maine >> >> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/8aa80bd5-a159-4bd8-80f0-3b25b998addan%40googlegroups.com. > > > > -- > Mohsen Farshad > Ph.D. Chemistry > University of Maine > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAAbE4Dr8TqRGpcxp7Va%3Dxdjai_B6SJ5jpkfZOJwO9hFJ06UPqw%40mail.gmail.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e7uiCt%2BY0eD6gT5wJk_esM7jPv0VQTCdNfqV8eCUea%2BqQ%40mail.gmail.com.
