[gmx-users] Tabulated potential, derivative errors and interpolation
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jan 7 20:58:57 CET 2010
On 1/7/10 9:00 PM, ms wrote:
> Update: It seems that, fixing the attractive values, the repulsive
> values are well-behaved as well and the large errors disappear.
> Sorry for bothering you! I was fixated on the repulsion and I didn't
> notice the blunder on the attraction...
> However it would be nice to know, just for the record, why errors in the
> attraction lead to the weird oscillations in the repulsion...
Can you please file a bugzilla? This behavior does not seem correct.
Please upload the necessary files to reproduce the problem.
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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