Re: AMBER: sander minimization

From: David A. Case <case.scripps.edu>
Date: Fri, 29 Aug 2003 14:32:55 -0700

On Fri, Aug 29, 2003, atobak.eden.rutgers.edu wrote:

> After running sander for minimization, my job exited immediately and the
> results I got were as follows:
>
> VDWAALS = ************* EEL = -4905.2935 HBOND =

You probably have two atoms almost on top of each other in your starting
structure. Using the "checkoverlap" command in ptraj is one way to find
out which atoms are involved.

...good luck...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Fri Aug 29 2003 - 22:53:01 PDT
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