Re: AMBER: Rotations about center of mass of an isolated system

From: David A. Case <>
Date: Mon, 14 May 2007 14:37:09 -0700

On Mon, May 14, 2007, Jennie Thomas wrote:

> The temperature fluctuates around 250 K, which seems normal. I've
> equilibrated the system in NPT and experienced the same issue with
> lack of removal of rotations.

Now I am confused: NPT simulation only makes sense for periodic simulations.
What is the relation to your previous question about simulating "an isolated
small water cluster using Amber 8 (NVE ensemble)"? Do you have periodic
boundary conditions turned on? If so, no rotation would be removed, since
that doesn't make sense for periodic simulations. (See the discussion of the
NSCM variable in the manual).


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Received on Wed May 16 2007 - 06:07:21 PDT
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