Dear Christoph, Thank you very much.
чт, 10 нояб. 2022 г. в 19:30, Christoph Junghans <[email protected]>: > On Thu, Nov 10, 2022 at 5:01 AM Victor Nazarychev <[email protected]> > wrote: > > > > Dear Cristoph, > > > > Thank you for your help. > > > > среда, 9 ноября 2022 г. в 22:52:45 UTC+3, Christoph Junghans: > >> > >> On Wed, Nov 9, 2022 at 11:48 AM Victor Nazarychev <[email protected]> > wrote: > >> > > >> > Dear Votca users, > >> > > >> > I try to parametrize the non-bonded intecations in CG model using the > ibi procedure for graphene molecules. However, when I build nanocomposite > comprises polymer and graphene flakes is atomostic simulation stacks are > formed between the graphene flakes. In this case, the target pair > distribution function between CG atoms in graphene falls to 1 only on the > end of box. please see the attached file. > >> > > >> > If I undesrtand it is imposible to acurate calculate potential > between the atoms in stacks using ibi procedure due to the fact the rdf > does not fall to one. > >> There are re-weighting techniques for these kind of systems, e.g. see > >> https://doi.org/10.1063/1.4742067 > >> > > I have a couple of clarifying questions. I did not find re-weighting > techniques in the VOTCA, as I understand this approach has not been > implemented yet? > Correct and most likely it will never get added. You will have to > overwrite the RDF calculator script with something that works for your > special case. >> > >> > However, could I calculate in some case this like potential for CG > model with help of the force-matching? > >> I think force-matching could work as well. > >> > > > > If I use bonded potentials calculated by the ibi procedure, will > calculating only nonbonded potentials with the help of force-matching be > correct for my model? Or should I parametrize bonded and non-bonded > potential together by means of force-matching? > > That depends on the system, so I don't know. > We mixed IB/IBI with force-matching in this paper > http://dx.doi.org/10.1002/mats.201100011 and it worked, but that isn't > a guarantee it will work for your system. > IBI reproduces the effective PMF while FM reproduces the average > force, which is not always the same. > > If I understand the procedure csg_fmatch is not paralleled and can be used in single processor mode only? Best regards. Victor > Christoph > > > > > Best regards, > > Victor > > > >> > >> Christoph > >> > > >> > Best regards, > >> > Victor > >> > > >> > -- > >> > 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/965daf19-3386-4355-8547-e651605e49b8n%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/fc03698e-076d-4702-8a3a-3c956bc3e079n%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 a topic in the > Google Groups "votca" group. > To unsubscribe from this topic, visit > https://groups.google.com/d/topic/votca/N0ETXMTYpBw/unsubscribe. > To unsubscribe from this group and all its topics, send an email to > [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAHG27e6nbZXSt17gPHgsHnOe8ySouq-1OS2BB4CsgANGwYiBwA%40mail.gmail.com > . > -- 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/CALpHq2dQZ3w4TDPva6%3DrBWSxfXtaR4zt7w01mYmLN2N15CFdow%40mail.gmail.com.
