AMBER Archive (2007)

Subject: AMBER: Extra-term to the Energy function !!

From: Sampath Koppole (sampathkoppole_at_yahoo.com)
Date: Tue Nov 27 2007 - 02:57:54 CST

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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