Subject: some questions about charmm

From: kzong <[email-masked]>
Date: Fri, 14 Jun 2002 10:52:43 +0800

Dear all:
  I have two questions about charmm:
  1. When I execute my MD simulation, I get the error message "ENERGY CHANGE TOLERANCE EXCEEDED" after hundreds of steps. What's the matter and how to resolve it?
  2. When I use "crystal" subcommand to define a crystal and then execute a MD simulation with periodic boundary condiction. I find that the size of system is changed during the simulate process. Can I fix it?

===================================================================