Dear Dr. Carlos Simmerling,
Thanks a lot for your response.
I am using Amber9 (the latest version) and my code is
not yet parallelized but I eventually plan to
parallelize it (once I know it works the way I want it
to work !!). So for the moment I am looking to include
my code into Amber9 - in a serial version.
I will now look into the force.f routine and see where
I can fit this in.
If I have difficulties, I will get back.
Thanks a lot,
With best regards,
Sampath.
--- Carlos Simmerling <carlos.simmerling.gmail.com>
wrote:
> 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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> how.
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> >
>
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--
Check my web home:
http://www.sampath.koppole.com
*****************************************************************
Sampath Kumar Koppole,
The Computational Molecular Biophysics Group,
Interdisciplinary Center for Scientific Computing (IWR),
368, Im Neuenheimer Feld,
Heidelberg. D-69120.
Germany.
Lab : +49-6221-54-8805
Mobile : +49-173-660-5660
Email : sampath.koppole.iwr.uni-heidelberg.de
*****************************************************************
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Received on Wed Nov 28 2007 - 06:07:31 PST
