AMBER Archive (2006)

Subject: Re: AMBER: Strange minimization output problem

From: David A. Case (
Date: Sat Feb 04 2006 - 14:20:17 CST

On Sat, Feb 04, 2006, andy ng wrote:
> Does anyone know what cause this strange problem in the complex output
> file of my minimization?
> VDWAALS = 4508907.4378 EEL = -3854.6022 EGB = NaN

You probably have two atoms (almost) on top of each other. Try using the
"checkoverlap" command in ptraj to analyze this.


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