[gmx-users] potential across surface again
Andre Farias de Moura
andre at qt.dq.ufscar.br
Fri Aug 6 18:58:19 CEST 2004
On Fri, 6 Aug 2004, David van der Spoel wrote:
> did you say which gmx version you are using?
> Anyway, I can reproduce your results but I don't understand them... It
> could have to do with the fact that your atoms are not centered in the
> box, but then it still shouldn't matter.
I would like to know how double integration is performed:
how do you set -infinity as the lower bound in both integrals?
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> 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://xray.bmc.uu.se/~spoel
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