Re: equilibrium problem about cut and belly

From: David A. Case <case_at_scripps.edu>
Date: Tue 5 Nov 2002 08:14:51 -0800

On Tue, Nov 05, 2002, sxzheng wrote:

> While I use cut=9.0 then the Etot of the system will be fluctuant strongly
> ( about 1000 kcal/mol) even for a 1ns's dynamics.

This sounds like something is wrong. But 9.0 is too short (generally) for
a cutoff for free energy use, and 999 may be too long. Try something in the
12-14 Ang. range, and equilibrate carefully.

..good luck...dac 


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David A. Case                     |  e-mail:      case_at_scripps.edu
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Received on Tue Nov 05 2002 - 08:14:51 PST
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