[gmx-users] energy minimization error
David van der Spoel
spoel at xray.bmc.uu.se
Sat May 21 09:15:35 CEST 2011
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.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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