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
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
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Received on Sun Nov 10 2002 - 14:40:19 PST
