[gmx-users] potential across surface again

[David van der Spoel]

On Fri, 6 Aug 2004, Andre Farias de Moura wrote:

>> 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?
>
To be h onest, I don't know, I didn't write the program. It seems you may 
need to go to the source code, it is probably not too complicated.


>>
>> --
>> David.
>> ________________________________________________________________________
>> 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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>
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-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++