[AMBER] nmpimd heating

From: Andrew Petersen <aapeters.ncsu.edu>
Date: Sat, 13 Aug 2011 11:11:03 -0400

Hello users,

Im running nmpimd for a small system. 4,8,16,32 beads works fine. But
64beads, there is slow heating. With 128beads the heating is rapid and the
simulation crashes. Reducing the step size from dt=0.0001 to 0.00001 does
not help. I would appreciate any help I can get to fix this.

Regards
Andrew
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Aug 13 2011 - 08:30:02 PDT
Custom Search