Ok sir. What should I do to fix it ? Is it true for all iterative methods ?
[image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> 06/05/23, 06:05:14 PM On Mon, Jun 5, 2023 at 6:04 PM Christoph Junghans <[email protected]> wrote: > > > On Mon, Jun 5, 2023 at 6:17 AM Kankana Bhattacharjee < > [email protected]> wrote: > >> Dear Sir, >> >> This is the Fatal error obtained from inverse.log file: >> >> >> >> *Fatal error:The group cutoff scheme has been removed since GROMACS 2020. >> Please use theVerlet cutoff scheme.* >> > That is right to use tabulated interactions you will to use gromacs 2019 > (or lammps). > > VOTCA also prints a warning about that issue then you build it. > Status of tables in newer gromacs versions here: > https://gitlab.com/gromacs/gromacs/-/issues/1347, but unfortunately not > much has moved. > > Christoph > > >> >> Thanks & Regards >> Kankana Bhattacharjee >> >> >> >> >> [image: Mailtrack] >> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >> Sender >> notified by >> Mailtrack >> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >> 06/05/23, >> 05:46:29 PM >> >> On Mon, Jun 5, 2023 at 5:32 PM Christoph Junghans <[email protected]> >> wrote: >> >>> >>> >>> On Sun, Jun 4, 2023, 23:15 Kankana Bhattacharjee < >>> [email protected]> wrote: >>> >>>> Dear Sir, >>>> >>>> RDF for A-A, B-B, A-B computed from atomistic simulation using csg_stat >>>> tool. Now, I am doing ibi method. But, error is coming during step 1 like >>>> this: >>>> Appending to existing logfile inverse.log >>>> We are doing Method: ibi >>>> step 0 is already done - skipping >>>> Doing iteration 1 (dir step_001) >>>> Simulation with gromacs >>>> Automatically added 'cutoff-scheme = Group' to grompp.mdp, tabulated >>>> interactions only work with Group cutoff-scheme! >>>> >>>> ################################################################################################################## >>>> # >>>> # >>>> # ERROR: >>>> # >>>> # critical: 'gmx grompp -n index.ndx -f grompp.mdp -p topol.top -o >>>> topol.tpr -c conf.gro' failed # >>>> # For details see the logfile >>>> /mnt/c/Users/KANKANA/Downloads/votca/csg-tutorials/propane/ibi-kankana/inverse.log >>>> # >>>> >>> >>> Please look up and post the detailed error message from inverse.log. >>> >>> >>> # >>>> # >>>> >>>> ################################################################################################################## >>>> Terminated >>>> >>>> Kindly help me with this. >>>> >>>> Thanks & Regards >>>> kankana Bhattacharjee >>>> >>>> >>>> >>>> >>>> [image: Mailtrack] >>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>> Sender >>>> notified by >>>> Mailtrack >>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>> 06/05/23, >>>> 10:44:51 AM >>>> >>>> On Sat, Jun 3, 2023 at 8:42 PM Christoph Junghans <[email protected]> >>>> wrote: >>>> >>>>> >>>>> >>>>> On Sat, Jun 3, 2023 at 9:00 AM Kankana Bhattacharjee < >>>>> [email protected]> wrote: >>>>> >>>>>> Thank you sir. But IBI would be for multiple propane molecules. Isn't >>>>>> it ? It won't be for single propane i think >>>>>> >>>>> Yes, IBI (and IMC and RE) are for multiple molecules. >>>>> >>>>> >>>>>> >>>>>> On Sat, Jun 3, 2023, 19:47 Christoph Junghans <[email protected]> >>>>>> wrote: >>>>>> >>>>>>> >>>>>>> >>>>>>> On Sat, Jun 3, 2023 at 3:16 AM Kankana Bhattacharjee < >>>>>>> [email protected]> wrote: >>>>>>> >>>>>>>> Sir, i performed atomistic simulation of single propane in vaccum. >>>>>>>> But, if we use multiple propane simulation in vaccum, then csg_stat can >>>>>>>> give RDF which can be compared with RDF of ibi/imc methods ? >>>>>>>> >>>>>>> The single molecule in vacuum is a common separation strategy to >>>>>>> determine the intertra molecular interactions. In short get the bonded >>>>>>> interactions from BI for the single chain run and then run IBI for the >>>>>>> non-bonded interactions. >>>>>>> see the Tschoep paper from 1998 ( >>>>>>> https://www.votca.org/csg/bibliography.html#tschoep-1998) >>>>>>> >>>>>>> I want to know how to choose which method (ibi, imc) would be >>>>>>>> accurate to give accurate structural properties? >>>>>>>> >>>>>>> That depends on the system. IBI, IMC & Re are all structure-based >>>>>>> methods and try to reproduce the structure. >>>>>>> Usually IBI is more robust, but needs more iterations. But IMC >>>>>>> converges faster, but needs longer iterations. Marvin (who is on the >>>>>>> mailing list as well) wrote an interesting paper about that recently: >>>>>>> https://doi.org/10.1021/acs.jctc.2c00665 >>>>>>> >>>>>>> >>>>>>>> On Sat, Jun 3, 2023, 09:48 Kankana Bhattacharjee < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> Sir, actually it was given by professor so that, for any arbitrary >>>>>>>>> molecule also I can make itp file to run CG-MD simulation. It is just >>>>>>>>> for >>>>>>>>> my learning purpose. >>>>>>>>> >>>>>>>>> Suppose, in the tutorial for CG systems topol.top file is there. >>>>>>>>> Like for ibi, imc method etc. topol.top is there. But, for any unknown >>>>>>>>> organic CG molecule how can one generate itp file to run CGMD >>>>>>>>> simulation ? >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> [image: Mailtrack] >>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>> Sender >>>>>>>>> notified by >>>>>>>>> Mailtrack >>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>> 06/03/23, >>>>>>>>> 09:45:05 AM >>>>>>>>> >>>>>>>>> On Sat, Jun 3, 2023 at 9:42 AM Christoph Junghans < >>>>>>>>> [email protected]> wrote: >>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> On Fri, Jun 2, 2023 at 21:00 Kankana Bhattacharjee < >>>>>>>>>> [email protected]> wrote: >>>>>>>>>> >>>>>>>>>>> Actually sir, it was asked me to prepare propane.itp (for CG). >>>>>>>>>>> >>>>>>>>>> Sorry, can you explain a bit more why you need an itp file? All >>>>>>>>>> the files (except for the potentials) are in the tutorial already. >>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>> Sender >>>>>>>>>>> notified by >>>>>>>>>>> Mailtrack >>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>> 06/03/23, >>>>>>>>>>> 08:29:51 AM >>>>>>>>>>> >>>>>>>>>>> On Sat, Jun 3, 2023 at 4:15 AM Christoph Junghans < >>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> On Fri, Jun 2, 2023 at 12:34 PM Kankana Bhattacharjee < >>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> Dear Sir, >>>>>>>>>>>>> >>>>>>>>>>>>> I have done boltzmann inversion of propane. now, for getting >>>>>>>>>>>>> nonbonded parameters what protocol should I follow ? Because, my >>>>>>>>>>>>> aim is to >>>>>>>>>>>>> generate GROMACS compatible itp file for CG propane so that, can >>>>>>>>>>>>> perform >>>>>>>>>>>>> CG-MD using Votca. >>>>>>>>>>>>> >>>>>>>>>>>> Why can't you use the topology files from the propane tutorial? >>>>>>>>>>>> >>>>>>>>>>>> https://github.com/votca/votca/tree/master/csg-tutorials/propane/ibi >>>>>>>>>>>> I am asking because most of the CG methods VOTCA implement work >>>>>>>>>>>> on tabulated potentials only. >>>>>>>>>>>> >>>>>>>>>>>> Christoph >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> Thanks & Regards >>>>>>>>>>>>> Kankana Bhattacharjee >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>> Sender >>>>>>>>>>>>> notified by >>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>> 06/03/23, >>>>>>>>>>>>> 12:00:35 AM >>>>>>>>>>>>> >>>>>>>>>>>>> On Fri, Jun 2, 2023 at 9:13 PM Christoph Junghans < >>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>> >>>>>>>>>>>>>> Forgot to CC the mailing list, so here is the answer for >>>>>>>>>>>>>> others. >>>>>>>>>>>>>> >>>>>>>>>>>>>> ---------- Forwarded message --------- >>>>>>>>>>>>>> From: Christoph Junghans <[email protected]> >>>>>>>>>>>>>> Date: Fri, Jun 2, 2023 at 8:22 AM >>>>>>>>>>>>>> Subject: Re: [votca] Regarding-Getting-itp-files: >>>>>>>>>>>>>> To: Kankana Bhattacharjee <[email protected]> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 8:06 AM Kankana Bhattacharjee < >>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>> >>>>>>>>>>>>>>> Sir, after boltzmann inversion, bond.dist.ib, angle.dist.ib >>>>>>>>>>>>>>> and bond.pot.ib, angle.pot.ib (after using tab command)files >>>>>>>>>>>>>>> generated. So, >>>>>>>>>>>>>>> where will I get sigma, epsilon values >>>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> I am not a 100% sure what you mean. >>>>>>>>>>>>>> >>>>>>>>>>>>>> When you use nbfunc=1 and comb-rule=1, the sigma and epsilon >>>>>>>>>>>>>> column in the atomtypes block are actually the C6 and C12 >>>>>>>>>>>>>> parameters (i.e. >>>>>>>>>>>>>> the prefactor of 1/r**6 and 1/r**12). >>>>>>>>>>>>>> But if you then use tables (vdwtype = user in the mdp file), >>>>>>>>>>>>>> 1/r**6 and 1/r**12 gets replaced with the function from files >>>>>>>>>>>>>> you provided >>>>>>>>>>>>>> (e.g. obtained by boltzmann inversion) And hence in VOTCA we >>>>>>>>>>>>>> just set >>>>>>>>>>>>>> C6=C12=1, so that the table is used unmodified. >>>>>>>>>>>>>> >>>>>>>>>>>>>> Hope that helps, >>>>>>>>>>>>>> >>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>> 06/02/23, >>>>>>>>>>>>>>> 07:34:36 PM >>>>>>>>>>>>>>> >>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 7:27 PM Christoph Junghans < >>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 7:44 AM Kankana Bhattacharjee < >>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Sir, I would like to know how sigma, epsilon and default >>>>>>>>>>>>>>>>> section was decided fpr CG-MD simulation ? >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> no sigma and epsilon, it is all tabulated interactions. >>>>>>>>>>>>>>>> see >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> https://github.com/votca/votca/blob/master/csg-tutorials/hexane/ibi_nonbonded/grompp.mdp#L73 >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> and those tables you get from boltzmann inversion (or force >>>>>>>>>>>>>>>> matching). >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> ---------- Forwarded message --------- >>>>>>>>>>>>>>>>> From: Christoph Junghans <[email protected]> >>>>>>>>>>>>>>>>> Date: Fri, Jun 2, 2023 at 7:10 PM >>>>>>>>>>>>>>>>> Subject: Re: [votca] Regarding-Getting-itp-files: >>>>>>>>>>>>>>>>> To: Kankana Bhattacharjee < >>>>>>>>>>>>>>>>> [email protected]> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 3:40 AM Kankana Bhattacharjee < >>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Dear Sir, >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> I would like to know that, in votca beads are defined >>>>>>>>>>>>>>>>>> using "A, B" etc. But, how to understand what type of bead >>>>>>>>>>>>>>>>>> it is i.e, >>>>>>>>>>>>>>>>>> polar, aploar, charged etc. Using A, B beads can anyone run >>>>>>>>>>>>>>>>>> GROMACS MD >>>>>>>>>>>>>>>>>> simulation ? >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> In the topol.top of the coarse grained simulation you can >>>>>>>>>>>>>>>>> set the charge, e.g. see: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> https://github.com/votca/votca/blob/master/csg-tutorials/hexane/ibi_nonbonded/topol.top#L5_L8 >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> Thanks & Regards >>>>>>>>>>>>>>>>>> Kankana Bhattacharjee >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>> 06/02/23, >>>>>>>>>>>>>>>>>> 03:05:36 PM >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 11:06 AM Kankana Bhattacharjee < >>>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> Dear Sir, >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> I have included the individual bond section in >>>>>>>>>>>>>>>>>>> propane.xml file. Now, distribution is generating. >>>>>>>>>>>>>>>>>>> But, for getting non-bonded parameters, which procedure >>>>>>>>>>>>>>>>>>> should I have to follow ? I can use either Force Matching >>>>>>>>>>>>>>>>>>> or Iterative >>>>>>>>>>>>>>>>>>> methods to get non-bonded parameters. >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>> 06/02/23, >>>>>>>>>>>>>>>>>>> 11:03:20 AM >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 9:49 AM Kankana Bhattacharjee < >>>>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> Dear Sir, >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> I used this command line for bonded distribution: >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> csg_boltzmann --top topol.tpr --trj traj.trr --cg >>>>>>>>>>>>>>>>>>>> propane.xml < boltzmann_cmds >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> After that, got average bond length and angle >>>>>>>>>>>>>>>>>>>> distribution. And, bond section is already present in my >>>>>>>>>>>>>>>>>>>> propane.xml file. >>>>>>>>>>>>>>>>>>>> But, still dint get any plottable bond1.dist.ib and >>>>>>>>>>>>>>>>>>>> bond2.dist.ib files. >>>>>>>>>>>>>>>>>>>> I am attaching the files here. >>>>>>>>>>>>>>>>>>>> Please kindly help me >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> Thanks & Regards >>>>>>>>>>>>>>>>>>>> Kankana Bhattacharjee >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>> 06/02/23, >>>>>>>>>>>>>>>>>>>> 09:37:49 AM >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> On Fri, Jun 2, 2023 at 7:26 AM Christoph Junghans < >>>>>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> On Thu, Jun 1, 2023 at 5:22 AM Kankana Bhattacharjee < >>>>>>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> Dear Sir, >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> I am trying to generate the histogram of bonded >>>>>>>>>>>>>>>>>>>>>> distribution and convert into the boltzmann inverted >>>>>>>>>>>>>>>>>>>>>> potential for single >>>>>>>>>>>>>>>>>>>>>> propane which is given in the tutorial. Since, in case >>>>>>>>>>>>>>>>>>>>>> of CG propane two >>>>>>>>>>>>>>>>>>>>>> bond length is present (A1-B1 and B1-A2) which is >>>>>>>>>>>>>>>>>>>>>> mentioned in the >>>>>>>>>>>>>>>>>>>>>> propane.xml file and similarly one angle. So, I am not >>>>>>>>>>>>>>>>>>>>>> understanding how >>>>>>>>>>>>>>>>>>>>>> can I generate distribution of every bond of propane >>>>>>>>>>>>>>>>>>>>>> molecule. I have >>>>>>>>>>>>>>>>>>>>>> performed short 5 ps run of single propane molecule. >>>>>>>>>>>>>>>>>>>>>> When I am adding the >>>>>>>>>>>>>>>>>>>>>> line in boltzmann.cmds as: >>>>>>>>>>>>>>>>>>>>>> hist bond1.dist.ib *:bond1:* >>>>>>>>>>>>>>>>>>>>>> hist bond2.dist.ib *:bond2:*, then no plottable >>>>>>>>>>>>>>>>>>>>>> bond1.dist.ib/bond2.dist.ib is generating. >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> If you don't want to average over the 2 bonds the >>>>>>>>>>>>>>>>>>>>> easiest way to do that is to add another bond block here: >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> https://github.com/votca/votca/blob/master/csg-tutorials/propane/atomistic/propane.xml#L34_L40 >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> the names should be "bond1" and "bond2" for your >>>>>>>>>>>>>>>>>>>>> application above. >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> And then run csg_stat (or csg_boltzmann): >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> https://github.com/votca/votca/blob/master/csg-tutorials/propane/atomistic/run.sh#L22 >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> There is >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> My aim is to generate the every bond length histogram >>>>>>>>>>>>>>>>>>>>>> Please provide me the suggestions. >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> Thanks & Regards >>>>>>>>>>>>>>>>>>>>>> Kankana Bhattacharjee >>>>>>>>>>>>>>>>>>>>>> Ph. D. Scholar >>>>>>>>>>>>>>>>>>>>>> Department of Chemistry >>>>>>>>>>>>>>>>>>>>>> Ashoka University >>>>>>>>>>>>>>>>>>>>>> Sonipat, Haryana >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>> 06/01/23, >>>>>>>>>>>>>>>>>>>>>> 04:51:51 PM >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> On Wed, May 31, 2023 at 10:45 AM Christoph Junghans < >>>>>>>>>>>>>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> On Tue, May 30, 2023 at 10:46 PM Kankana >>>>>>>>>>>>>>>>>>>>>>> Bhattacharjee <[email protected]> >>>>>>>>>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> Ok sir. >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> I have tried to perform boltzmann inversion after >>>>>>>>>>>>>>>>>>>>>>>> short (5 ps) atomistic MD run of propane. I am >>>>>>>>>>>>>>>>>>>>>>>> attaching the corresponding >>>>>>>>>>>>>>>>>>>>>>>> grompp.mdp file of the atomistic run, distributed >>>>>>>>>>>>>>>>>>>>>>>> bonded potential files, >>>>>>>>>>>>>>>>>>>>>>>> and boltzmann inverted bonded potential files. But, >>>>>>>>>>>>>>>>>>>>>>>> not understanding how >>>>>>>>>>>>>>>>>>>>>>>> these potential are helping in generating the itp file >>>>>>>>>>>>>>>>>>>>>>>> of CG propane. >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> Well once you have the inverted potentials you can >>>>>>>>>>>>>>>>>>>>>>> use them in the CG run, *.pot is the VOTCA format, >>>>>>>>>>>>>>>>>>>>>>> which you have to >>>>>>>>>>>>>>>>>>>>>>> convert to xvg (see >>>>>>>>>>>>>>>>>>>>>>> https://www.votca.org/csg/preparing.html#exporting-the-table >>>>>>>>>>>>>>>>>>>>>>> ) >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> the table_a1 (a1 for Angle 1) and table_b1 (b1 for >>>>>>>>>>>>>>>>>>>>>>> Bond 1) in the propane tutorials were generated this >>>>>>>>>>>>>>>>>>>>>>> way: >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> https://github.com/votca/votca/tree/master/csg-tutorials/propane/ibi >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> And, the thing which I understood is that, boltzmann >>>>>>>>>>>>>>>>>>>>>>>> inversion is used for getting all atom inverted >>>>>>>>>>>>>>>>>>>>>>>> potential and force >>>>>>>>>>>>>>>>>>>>>>>> matching is used for getting non-bonded potentials. >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> For you can use iterative boltzmann inversion for >>>>>>>>>>>>>>>>>>>>>>> the non-bonded interactions. >>>>>>>>>>>>>>>>>>>>>>> (Force-matching works for bonded interactions as >>>>>>>>>>>>>>>>>>>>>>> well, but VOTCA has implemented that) >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> CG propane itp (topol.top) file is available in >>>>>>>>>>>>>>>>>>>>>>>> ibi/imc methods part of votca. Can it be supplied in >>>>>>>>>>>>>>>>>>>>>>>> performing CG-MD >>>>>>>>>>>>>>>>>>>>>>>> simulation using GROMACS ? >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> If you run the propane tutorial after a couple of >>>>>>>>>>>>>>>>>>>>>>> steps you will have some tabulated potential that you >>>>>>>>>>>>>>>>>>>>>>> can use for CG-MD. >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>> 05/31/23, >>>>>>>>>>>>>>>>>>>>>>>> 10:12:10 AM >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> On Wed, May 31, 2023 at 10:10 AM Christoph Junghans >>>>>>>>>>>>>>>>>>>>>>>> <[email protected]> wrote: >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> On Tue, May 30, 2023 at 10:33 PM Kankana >>>>>>>>>>>>>>>>>>>>>>>>> Bhattacharjee <[email protected]> >>>>>>>>>>>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> Thank you sir. I would like to know, how can one >>>>>>>>>>>>>>>>>>>>>>>>>> get gromacs compatible itp file for a Coarse grained >>>>>>>>>>>>>>>>>>>>>>>>>> model using votca ? >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> It is all tabulated interaction, hence no itp >>>>>>>>>>>>>>>>>>>>>>>>> files. >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> And the interactions are determined by IBI, IMC or >>>>>>>>>>>>>>>>>>>>>>>>> Force Matching, whatever you prefer. >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>>>> 05/31/23, >>>>>>>>>>>>>>>>>>>>>>>>>> 10:02:22 AM >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> On Wed, May 31, 2023 at 9:58 AM Christoph >>>>>>>>>>>>>>>>>>>>>>>>>> Junghans <[email protected]> wrote: >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> On Sun, May 28, 2023 at 10:13 PM Kankana >>>>>>>>>>>>>>>>>>>>>>>>>>> Bhattacharjee <[email protected]> >>>>>>>>>>>>>>>>>>>>>>>>>>> wrote: >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> Thanks a lot sir for your kind help. >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> I have gone through the topol.top file of spce >>>>>>>>>>>>>>>>>>>>>>>>>>>> and propane model using ibi method. I have doubts, >>>>>>>>>>>>>>>>>>>>>>>>>>>> how did you define the >>>>>>>>>>>>>>>>>>>>>>>>>>>> mass of the beads, charge, bond and angle between >>>>>>>>>>>>>>>>>>>>>>>>>>>> beads in topol.top file >>>>>>>>>>>>>>>>>>>>>>>>>>>> of the CG model ? >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> For a center of mass mapping it is just the sum >>>>>>>>>>>>>>>>>>>>>>>>>>> of the masses (and charges), but of course you can >>>>>>>>>>>>>>>>>>>>>>>>>>> do other mappings, too. >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> In general making a coarse-grained model is more >>>>>>>>>>>>>>>>>>>>>>>>>>> art than science. >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>>>>>>>>>>>>> 05/29/23, >>>>>>>>>>>>>>>>>>>>>>>>>>>> 09:41:28 AM >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> On Fri, May 26, 2023 at 9:15 PM Christoph >>>>>>>>>>>>>>>>>>>>>>>>>>>> Junghans <[email protected]> wrote: >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> On Thu, May 25, 2023 at 7:23 AM Kankana >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Bhattacharjee >>>>>>>>>>>>>>>>>>>>>>>>>>>>> <[email protected]> wrote: >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > Dear Sir, >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > I am learning votca. Now, I have done spce >>>>>>>>>>>>>>>>>>>>>>>>>>>>> water model atomistic md run. In the >>>>>>>>>>>>>>>>>>>>>>>>>>>>> spce/atomistic foolder, grompp.mdp >>>>>>>>>>>>>>>>>>>>>>>>>>>>> contains integrator as "sd" . And, I used this >>>>>>>>>>>>>>>>>>>>>>>>>>>>> settings for short MD run. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Then, used csg_tool to compute rdf of CG-CG beads >>>>>>>>>>>>>>>>>>>>>>>>>>>>> and compared with CG-CG >>>>>>>>>>>>>>>>>>>>>>>>>>>>> with ibi. Then, I dint understand the "Running >>>>>>>>>>>>>>>>>>>>>>>>>>>>> ibi" part of the spce model. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> It has been asked to reduce the number of MD >>>>>>>>>>>>>>>>>>>>>>>>>>>>> steps in grompp.mdp and adjust >>>>>>>>>>>>>>>>>>>>>>>>>>>>> the equilibration time in the settings.xml file. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Exactly how to adjust this >>>>>>>>>>>>>>>>>>>>>>>>>>>>> and why ? I have skipped the "Running ibi" option. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Well, the number of MD steps is in grompp.mdp, >>>>>>>>>>>>>>>>>>>>>>>>>>>>> while the equilibration >>>>>>>>>>>>>>>>>>>>>>>>>>>>> time is in settings.xml. Longer run will give >>>>>>>>>>>>>>>>>>>>>>>>>>>>> you smoother RDFs, and >>>>>>>>>>>>>>>>>>>>>>>>>>>>> the system usually needs some time to >>>>>>>>>>>>>>>>>>>>>>>>>>>>> equilibrate from the initial >>>>>>>>>>>>>>>>>>>>>>>>>>>>> condition, so you don't want to pick that too >>>>>>>>>>>>>>>>>>>>>>>>>>>>> short. In the tutorial >>>>>>>>>>>>>>>>>>>>>>>>>>>>> we ask folks to explore these options to get >>>>>>>>>>>>>>>>>>>>>>>>>>>>> some feel for statistics. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > Second;y, I did force matching part exactly. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> But, dint understand exactly what is happening. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Like, If I want to generate >>>>>>>>>>>>>>>>>>>>>>>>>>>>> gromacs compatible forcefield.itp for a coarse >>>>>>>>>>>>>>>>>>>>>>>>>>>>> grained model and perform MD >>>>>>>>>>>>>>>>>>>>>>>>>>>>> simulation using gromacs. THen, how can I >>>>>>>>>>>>>>>>>>>>>>>>>>>>> generate ttp file for a molecule. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Force matching return a tabulated force that >>>>>>>>>>>>>>>>>>>>>>>>>>>>> can then be used to run >>>>>>>>>>>>>>>>>>>>>>>>>>>>> the coarse-grained simulation. Have a look at >>>>>>>>>>>>>>>>>>>>>>>>>>>>> the topol.top of the >>>>>>>>>>>>>>>>>>>>>>>>>>>>> spce/ibi example. >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> Christoph >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > Thanks & Regards >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > Kankana Bhattacharjee >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > -- >>>>>>>>>>>>>>>>>>>>>>>>>>>>> > 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/c6eaf8c8-1963-4772-9800-dc9d839dd0bbn%40googlegroups.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/CAHG27e73xWx4bDHzx2AAxA%2B8OaQC%2B_6ru%2B7iACRsRWZrDJOoqQ%40mail.gmail.com >>>>>>>>>>>>>>>>>>>>>>>>>>>>> . >>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>> [image: Mailtrack] >>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>> Sender >>>>>>>>>>>>>>>>> notified by >>>>>>>>>>>>>>>>> Mailtrack >>>>>>>>>>>>>>>>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&;> >>>>>>>>>>>>>>>>> 06/02/23, >>>>>>>>>>>>>>>>> 07:13:42 PM >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> -- >>>>>>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> -- >>>>>>>>>>>>>> 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/CAHG27e4fdqGEwaOmCf%2BHbBk%2BQ%3DAyuJ35AGn011ji6CAjdYeAgg%40mail.gmail.com >>>>>>>>>>>>>> <https://groups.google.com/d/msgid/votca/CAHG27e4fdqGEwaOmCf%2BHbBk%2BQ%3DAyuJ35AGn011ji6CAjdYeAgg%40mail.gmail.com?utm_medium=email&utm_source=footer> >>>>>>>>>>>>>> . >>>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> -- >>>>>>>>>>>> Christoph Junghans >>>>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>>>> >>>>>>>>>>> -- >>>>>>>>>> Christoph Junghans >>>>>>>>>> Web: http://www.compphys.de >>>>>>>>>> >>>>>>>>> >>>>>>> >>>>>>> -- >>>>>>> Christoph Junghans >>>>>>> Web: http://www.compphys.de >>>>>>> >>>>>> >>>>> >>>>> -- >>>>> 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/CAMNJFV%3DOygQxJ4H06eZ_F6KwPS6-vDHMnCPao7T_QA0as6YMeg%40mail.gmail.com.
