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

ms devicerandom at gmail.com
Thu Jan 7 21:21:53 CET 2010

David van der Spoel ha scritto:
> 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.

Ok, I will try to do that tomorrow. Thanks for help.


More information about the gromacs.org_gmx-users mailing list