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. However, could I calculate in some case this like potential for CG model with help of the force-matching? 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.
