2017-02-21 0:11 GMT-07:00 Arpita <[email protected]>: > Dear VOTCA users, > I am using IBI method to get the correct parameters of non-bonded potentials > for CG simulations using the AA distributions as the target RDF. I have many > non-bonded interactions in my surfactant-water system but first I am trying > to get the correct distribution for the head-head interactions. But even > after 500 steps, there is no convergence. Kindly suggest me if there is some > other way to achieve the correct set of non-bonded potentials for CG > simulation. Without more details is hard to what went wrong. Are you only iterating the head-head interactions? What are you using for the other ones?
Christoph > > Thanking You, > Arpita. > > -- > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
