water molecules diffuse during equilibration

From: Qing Zhang <qingzhang_nyu_at_yahoo.com>
Date: Tue 16 Jul 2002 16:56:53 -0700 (PDT)

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


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Received on Tue Jul 16 2002 - 16:56:53 PDT
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