[gmx-developers] external potential ?

[Pim Schravendijk]

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/