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
> 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. 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/CAHG27e7p0JQT5rJezm8PmhwUP-%3DQuNoEKLvEAScVs0amzrdveA%40mail.gmail.com.
