Hi Jang, If it's a two-component system rather than a copolymer system, you can try KB-IBI and C-IBI, the coresponding refs are listed below: http://dx.doi.org/10.1021/ct3000958 http://dx.doi.org/10.1063/1.4947253 Best, Zidan
On Thursday, 29 September 2016 22:46:25 UTC+2, CHANG wrote: > > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
