Re: AMBER: minimization using fcap

From: David A. Case <>
Date: Wed, 24 Jan 2007 07:05:20 -0800

On Wed, Jan 24, 2007, Syed Tarique Moin wrote:

> VDWAALS = -nan EEL = inf

When you get "nan" or "inf" for the nonbonded terms, it usually means that
two atoms are on top of each other in the starting structure. You can use the
"checkoverlap" facility to ptraj to help you find this, and/or look at the
structure visually to spot the problem.

...good luck...dac

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Received on Sun Jan 28 2007 - 06:07:06 PST
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