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 -- 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/CAHG27e4c%2B87gbmSLKWm%2Brq%2BrU%3Dt24CFC1m4dXMyQ9NMoXjnvdQ%40mail.gmail.com.
