Hello,
I am trying to perform IBI on a bilayer formed of some polymers. I have obtained distributions for non-bonded and bonded interactions from csg_stat and feed these into csg_inverse in *dist.tgt files. I am not currently iterating bonded interactions, just using csg_inverse to produce tabulated potentials (bonds, angles, dihedrals). My RDFs do not quite converge to 1 as my reference system is not homogeneous so I am cutting off interactions at the first minimum in the RDFs (at approximately 0.75 nm). After about 10 integration steps in the first iteration, the simulation blows up. The initial configuration is the last snapshot of my atomistic reference simulation mapped onto CG representation. I have looked at the nb potentials (they seem reasonable) and have run a script to determine the shortest distance between 2 non-bonded beads in my initial conf.gro that I feed in as the starting state. The shortest distance is 0.328 nm and sigma for that pairwise interaction is 0.41 nm. This would result in an interaction energy of ~12.8 kJ/mol which doesn't seem ridiculously high? Any ideas how to move past this? I could try using a different starting state but I fear that any snapshots from the reference system will have pair distances < sigma. Thanks in advance, Dan. -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
