AMBER Archive (2008)

Subject: Re: AMBER: check COM velocity

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 04 2008 - 10:29:09 CST

On Fri, Jan 04, 2008, Pankaj R. Daga wrote:
>
> I am running one equilibration using NTP conditions. During simulation, I am
> observing one message repetitively, mentioning
> "check COM velocity, temp: 0.002756 0.01(Removed)

This looks harmless.
>
> The simulation runs for few thousand cycles (almost half the way) and then
> stops with no message. Could anyone suggest where am I going wrong?

Not without a lot more information. Look at the energies and structures at
the beginning and end of your simulation.

> I tried to run simulation using keyword "nscm =100", However this keyword
> didn't help.

OK..that was worth doing, but suggests that center of mass motion is not the
problem.

...dac

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