Re: AMBER: question about ntx=5

From: David A. Case <>
Date: Sun, 25 Nov 2007 16:27:30 -0800

On Sun, Nov 25, 2007, Wei Chen wrote:
> I restart my simulation with ntx=5, reading in coordinates and velocities.
> This is a non-periodic simulation, ntb=0. I also set nscm=0 because I do not
> want to remove the velocity of center of mass. But I found that the velocity
> of center of mass was removed at first restart step. How can I avoid this?

As I read the code, it should not be possible for the center of mass motion to
be removed if nscm=0. Can you post a short md output file that illustrates
the behavior you are seeing?


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Received on Wed Nov 28 2007 - 06:07:11 PST
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