Actually sir, it was asked me to prepare propane.itp (for CG).
[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 <jungh...@votca.org> wrote: > > > On Fri, Jun 2, 2023 at 12:34 PM Kankana Bhattacharjee < > kankanabhattacharje...@gmail.com> 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 <jungh...@votca.org> >> wrote: >> >>> Forgot to CC the mailing list, so here is the answer for others. >>> >>> ---------- Forwarded message --------- >>> From: Christoph Junghans <jungh...@votca.org> >>> Date: Fri, Jun 2, 2023 at 8:22 AM >>> Subject: Re: [votca] Regarding-Getting-itp-files: >>> To: Kankana Bhattacharjee <kankanabhattacharje...@gmail.com> >>> >>> >>> >>> >>> On Fri, Jun 2, 2023 at 8:06 AM Kankana Bhattacharjee < >>> kankanabhattacharje...@gmail.com> 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 <jungh...@votca.org> >>>> wrote: >>>> >>>>> >>>>> >>>>> On Fri, Jun 2, 2023 at 7:44 AM Kankana Bhattacharjee < >>>>> kankanabhattacharje...@gmail.com> 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 <jungh...@votca.org> >>>>>> Date: Fri, Jun 2, 2023 at 7:10 PM >>>>>> Subject: Re: [votca] Regarding-Getting-itp-files: >>>>>> To: Kankana Bhattacharjee <kankanabhattacharje...@gmail.com> >>>>>> >>>>>> >>>>>> >>>>>> >>>>>> On Fri, Jun 2, 2023 at 3:40 AM Kankana Bhattacharjee < >>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>>> jungh...@votca.org> wrote: >>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> On Thu, Jun 1, 2023 at 5:22 AM Kankana Bhattacharjee < >>>>>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>>>>> jungh...@votca.org> wrote: >>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> On Tue, May 30, 2023 at 10:46 PM Kankana Bhattacharjee < >>>>>>>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>>>>>>> jungh...@votca.org> wrote: >>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> >>>>>>>>>>>>>> On Tue, May 30, 2023 at 10:33 PM Kankana Bhattacharjee < >>>>>>>>>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>>>>>>>>> jungh...@votca.org> wrote: >>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>> On Sun, May 28, 2023 at 10:13 PM Kankana Bhattacharjee < >>>>>>>>>>>>>>>> kankanabhattacharje...@gmail.com> 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 < >>>>>>>>>>>>>>>>> jungh...@votca.org> wrote: >>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>> On Thu, May 25, 2023 at 7:23 AM Kankana Bhattacharjee >>>>>>>>>>>>>>>>>> <kankanabhattacharje...@gmail.com> 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 >>>>>>>>>>>>>>>>>> votca+unsubscr...@googlegroups.com. >>>>>>>>>>>>>>>>>> > 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 >>>>>>>>>>>>>>>>>> votca+unsubscr...@googlegroups.com. >>>>>>>>>>>>>>>>>> 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 votca+unsubscr...@googlegroups.com. >>> 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. 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