[gmx-developers] external potential ?

David van der Spoel spoel at xray.bmc.uu.se
Thu Feb 12 08:47:22 CET 2004

On Thu, 2004-02-12 at 02:40, Pim Schravendijk wrote:
> Also clarifying in this explanation: 
> http://www.gromacs.org/pipermail/gmx-developers/2003-June/000529.html
> By looking at the code I guess that it makes not much difference to add 
> the extra potential in the "do_force" (as mentioned by David) or in the 
> "force" function (as mentioned by Gerrit), does it?
> I see that mdlib/minimize.c also calls do_force in the evaluate_energy 
> function. I guess this means that putting it in either do_force or force, 
> will also be sufficient to have the extra interaction in the energy 
> minimisation.
> Other question, may well be very stupid. I was interested in the clear_mat 
> function, so I grepped for clear_mat, I found function calls to clear_mat 
> everywhere but only one function declaration, which is a bit different 
> however:
>  gmxlib/matio.c:void clear_matrix(int nx, int ny, real **m)
> I'm just curious how this can work since the function names are not the 
> same. I found no calls to clear_matrix by the way.

> Greetings, Pim
> --
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
> http://www.mpip-mainz.mpg.de/~schraven/
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David van der Spoel, PhD, Assist. 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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