RE: [AMBER] box volume not understood?

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Fri, 21 Aug 2009 17:15:51 +0100

The initial box has vdw voids in it, which is why constant pressure
dynamics increases the density. Forcing it by shrinking the box
leads to artifacts that can make equilibration difficult.

Bill

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 21 2009 - 10:11:07 PDT
Custom Search