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.
