[gmx-developers] Regd. Changing force calculation

[David]

On Thu, 2003-06-26 at 10:06, Daniele Bemporad wrote:
> Hi Anjan
> If I understand correctly your e-mail, you want to use something else
> than the standard potential energy terms in gromacs. When running mdrun
> (I have no clue for other types of calculations, e.g. minimization), you
> use subroutine do_md (in file src/kernel/md.c) which calls do_force (in
> src/mdlib/sim_util.c) which in turn calls force (in file
> src/mdlib/force.c). I would say this is the key subroutine. It calls
> calc_bonds (which calculates the bonded interactions, in file
> src/gmxlib/bondfree.c) and do_fnbf (which calculates the non-bonded
> interactions, in file src/gmxlib/fnbf.c). The latter uses the inner
> loops, some of which written in assembly and some others written during
> the compilation by src/gmxlib/mkinl*.c files. If you want to modify the
> potential energy function, then either modify the above subroutines or
> disable them and write your own for instance inside force.c.
> Corrections/comments from the authors of the program are wellcome.

this is correct. Furthermore it depends on what you would like to add.

> Hope this helps.
> Daniele
> 
> On Wed, 25 Jun 2003, Anjan Raghunathan wrote:
> 
> > Hi,
> >   I'd like to know which function(s) to modify if I need to
> > use a separate force calculating(and potential) function of my
> > own at every timestep in GROMACS. Could anyone point out the
> > functions that are this particular force function call
> > dependent and which function I should modify?
> >
> > thanks,
> >
> > Anjan
> > _______________________________________
> >
> > Anjan V. Raghunathan
> > Graduate Research Assistant
> > Computational Electronics Group
> > 3213 Beckman Institute,
> > Univ. of Illinois at Urbana-Champaign.
> >
> > E-mail:araghuna at uiuc.edu
> > Off: 217-244-1964
> > Res: 217-355-5418
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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