Re: [AMBER] system extended beyond the virtual box

From: David Case <dacase.rci.rutgers.edu>
Date: Tue, 31 May 2011 21:30:05 -0400

On May 24, 2011, at 12:18 AM, Qian Wang <qwang.mail.uh.edu> wrote:

> Yes, what I ran is not a periodic boundary case. Actually I have already set nscm = 1000 but it still does not work. The coarse grained model I used is Ca-sidechain model, basically every amino acid is represented by two beads. The force field comes from a statistical potential. The coarse grained model should have a large conformational change than all-atom simulation. So is changing the size of the virtual box a solution to this error?

In my view, the best approach is to set igb=6. This avoids the virtual box altogether.

...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 31 2011 - 19:00:03 PDT
Custom Search