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? > > 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? 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.
