Dear Votca users, I have long performed IBI for optimizing coarse-grained potentials with six coarse-grained bead types. I mapped a system consisting of Epon and Jeffamine diamine polymer system.
So far, I do not have the satisfactory non-bonded potentials for this system. IBI method provided by Votca dose not achieve good convergence between target RDFs and optimized RDFs. I have found a book chapter and it said "IBI and IMC main disadvantage is the necessity for frequent re-evaluation of radial distribution functions and the increasing complexity for a system with more than five coarse-grained sites." It sounds that it is difficult to achieve good matching RDFs via IBI with more than 5 bead types. Have you ever used more than 5 bead types to optimize potentials using IBI and achieved good results? Ref: Coarse-grained intermolecular potentials derived from the effective fragment potential: Application to water, benzene, and carbon tetrachloride. Thank you. Best regards, Changwoon Jang, -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
