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? 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.
settings.xml
Description: XML document
