AMBER Archive (2007)

Subject: Re: AMBER: question about ntx=5

From: David A. Case (case_at_scripps.edu)
Date: Sun Nov 25 2007 - 18:27:30 CST

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?

...thx...dac

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