Re: mimization warnings - bad global exclusion count

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Wed Jul 21 2004 - 17:29:51 CDT

Hi Julie,

The error may effect the final structure. The cause of the error in this
case is a small box dimensions relative to your nonbonded cutoffs.
Check the list archive for previous discussions on this topic.

Regards
Brian

On Wed, 21 Jul 2004, Stern, Julie wrote:

> Hello,
> I'm getting the error messages:
> "Warning: Bad global exclusion count, possible error!
> Warning: Increasing cutoff during minimization may avoid this."
> for the first 142 steps of my energy minimization. The warnings
> then disappear. Does the fact that the warning goes away
> mean that everything is okay or did some errors get propagated
> in my calculations? Can I trust my results? Thanks.
>
> Sincerely,
> Julie Stern
>

*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
**7000 East Avenue phone: (925) 422-5722 **
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