AMBER Archive (2002)

Subject: Re: amber on sp3

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 17 2002 - 14:14:44 CDT

On Wed, Jul 17, 2002, Sanjeev B.S. wrote:

Please send questions about Amber to the reflector, not to me personally.
That way many people can help you.

> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = -2687.2

You cannot run a constant pressure simulation at 0 K. I am sure I have
said this many times....you must equilibrate the system at constant volume
to a reasonable temperature, and *then* run constrant pressure equilibration.

(There may be occasional cases where one can "get away" with what you
are trying to do, but certainly in general it will fail in the way you
describe.)

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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