Re: amber-developers: Block of ice

From: David A. Case <>
Date: Mon, 11 Apr 2005 13:17:01 -0700

On Mon, Apr 11, 2005, Yong Duan wrote:
> So, removal of COM motion (and rotation) should solve the problem. This
> explains why we can go back.

Mostly, Amber now has much better energy conservation than in the past
cutoffs were used more the PME). In fact, for many simulations, setting
ntt=0, or at least setting tautp to quite a large value, is fine, and
the problems being considered here.

Received on Wed Apr 05 2006 - 23:49:58 PDT
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