On Tue, Apr 24, 2018 at 3:37 AM, Alexander Alexander <[email protected]> wrote: > Dear all, > > After successfully doing IBI over nonbonded parameter of my system cantoning > 3 beads-3 type, I am doing IBI on both bonded and nonbonded together. The > system has 2 bonds and one angle. As the attached figure shows all of the > bonded parameters (two bonds and one angle) getting worse and worser step by > step, do you know what might be the reason? my setting.xml is attached as > well. > > > I was wondering how important is applying IBI-all (both bonded and > nonbonded) after doing IBI-nonbonded? Is it really necessary to do? It really depends that what properties your coarse-grained model should reproduce. For e.g. end-to-end distance fitting the bonded interaction might be important.
Christoph > > Thank you. > Regards, > Alex > > -- > 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.
