Spike during minimization of protein with water

From: Per Jr. Greisen (greisen_at_binf.ku.dk)
Date: Fri May 26 2006 - 02:47:01 CDT


I am minimizing a protein and has solvated it - during the minimization
there are a lot of spikes for the total energi:

1. Is there a way to determine which atoms contribute to these big

2. And how to fix the problem

Thanks in advance

Best Regards
Per Jr. Greisen

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:05 CST