On 2011-05-21 09.09, sreelakshmi ramesh wrote:
Dear all,
I am using tabulated potential do simulate nacl in water
.when i was doing my energy minimization it gives me the following
error.Any help please..
Do you mean to say your table is correct?
Check the derivative numerically using xmgrace or so.
WARNING: For the 1498 non-zero entries for table 2 in table_NA_CL.xvg
the forces deviate on average 39% from minus the numerical derivative of
the potential.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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