[gmx-developers] calculate the potential...

Daniele Bemporad DANIELE at biop.ox.ac.uk
Thu May 8 17:58:18 CEST 2003

Hi Giorgos
I cannot remember now the exact names of the variables, but I can tell 
you this:
do_md (in file md.c) calls do_force (in sim_util.c),
do_force calls force (in force.c),
force calls do_fnbf (in fnbf.c) for LJ and Coulombic and calc_bonds (in 
bondfree.c) for bonds, angles and dihedrals. Remember there is a part of 
the code written in assembler.

On Thu, 8 May 2003, Giorgos Karvounis wrote:

> Dear developers,
> The forces are the negative derivatives of a potential function V (r1,
> r2, . . . , rN)...
> i want to hack the code and save this potential but at the moment i find
> difficult to trace the file...
> While i am still looking at the archives, i would be grateful if you
> could tell me which file contains the calculation of the force ... i
> also assume that there is a variable (maybe structure) that holds the
> sum of all the potentials ... can you please tell me which variable to
> look for?
> Thank you in advance
> Giorgos

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