It was asked me to generate CG propane itp file using Votca so that, I can generate for any unknown molecule
[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, 09:40:07 AM On Sat, Jun 3, 2023 at 8:30 AM Kankana Bhattacharjee < [email protected]> wrote: > 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 <[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 >> > -- 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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