AMBER Archive (2002)

Subject: Re: Forwarded mail....

From: David A. Case (case_at_scripps.edu)
Date: Sun Nov 10 2002 - 16:40:19 CST

On Sat, Nov 09, 2002, Narang Manpreet Kaur wrote:
>
> MAXIMUM NUMBER OF F EVALUATION EXCEEDED

This means that the system used maxcyc iterations (your input parameter, for
the maximum number of energy evaluations) and hence stopped.

I would also like to know what does linmin failure mean.

See the FAQ at the Amber Web page.

> I have also run the sanme molecule in the TIPP3 water minimization is
> fine abut after equilibration when I view its trajectory file the bonds of
> water and the molecle have streched out though there is no bond
> dissociation

Are you running with constant pressure? make sure to equilibrate at constant
volume first. Otherwise, we would need to know more about what you mean by
"streched out"....

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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