AMBER Archive (2002)

Subject: water molecules diffuse during equilibration

From: Qing Zhang (qingzhang_nyu_at_yahoo.com)
Date: Tue Jul 16 2002 - 18:56:53 CDT

Dear Amber users:

I saw water molecules diffused during const. P
equilibration with PME, even periodic boundary was
used. The Amber 6 manual says that's because PME does
not image residues in the same manner as standard
Amber, and the program ptraj can convert PME imaging
to standard imaging. But I can not find this function
from ptraj's manual. Does anyone know why?

Thanks for any suggestion,

Qing Zhang

__________________________________________________
Do You Yahoo!?
Yahoo! Autos - Get free new car price quotes
http://autos.yahoo.com