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.
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> > . > -- 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. 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