it is impossible to be specific since you haven't told us which amber
version you are using.
look in the force routine for a section with "not yet been parallelized" or
similar.
add it there. how you do it depends on if you are running sander or
sander.MPI
and if yuou wrote your routine to be parallel or not.
On Nov 27, 2007 3:57 AM, Sampath Koppole <sampathkoppole.yahoo.com> wrote:
> Dear All,
> I want to add an extra energy term to the
> standard-force field.
>
> I have written a module in FORTRAN which computes
> energy and forces (in the dihedral space); which I
> want to add to the "standard" energy/forces that Amber
> computes. Could any-one guide me as to where I should
> put in this new code, which adds these extra energy
> and forces to the standard forces returned by AMBER ?
>
> I know in CHARMM there is a USERSB routine where one
> can just call the "USER" routine and have it return
> the "USER energy and forces" which are automatically
> added to the standard energy and forces. Is there
> something like that in AMBER ?
>
> Thanks a lot for your support.
>
> With best regards,
> Sampath.
>
>
>
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Received on Wed Nov 28 2007 - 06:07:30 PST
