Dear all, Using IBI over nonbonded parameters I intend to parameterize the CG parameter for a molecule which has 3 beads in 2 types. The initial CG-configuration.gro was extracted from the trajectory of an atomistic simulation over the system which I am pretty sure that it has been enough equilibrated with different ensemble and for enough computational time as all of its properties are being stable by time. Even in each CG step I do the minimization (pre.simulation). However, the CG nonbonded parametrization crashes due to the issue of "1 of the 692 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body ...". I have been trying most of the suggested solutions for such an error, but no success. I even reduced the number of beads from my initial mapping (5 beads) to the current one (3 beads), but it crashes even earlier. The materials for this system have been shared in the below link, I would be so appreciated if you could kindly help me solve the problem. https://drive.google.com/open?id=12VIJ3W9BgE0IlEls8ZlJ1uIAG3jqbNG0
Thank you very much. Best 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.
