[gmx-users] Tabulated potential, derivative errors and interpolation

[David van der Spoel]

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...
>
> cheers,
> M.
Can you please file a bugzilla? This behavior does not seem correct. 
Please upload the necessary files to reproduce the problem.


-- 
David.
________________________________________________________________________
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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