AMBER Archive (2004)

Subject: Re: AMBER: How to apply OPLS force field?

From: mcpreto_at_fc.up.pt
Date: Wed Jul 14 2004 - 08:26:04 CDT

I'm not quite sure, but I think that the Leap command "AddPdbAtomMap" can help
you! You can make correspondences between the diferent nomenclatures and the
assignement of the atom types would be automatic when loading the pdb file in
leap!

I hope it helps!

Marco A. C. Preto
Ph.D. student
Theoretical Chemistry group
FCUP - Porto
Portugal

Quoting Wu Lei <wulei_at_biophy.nju.edu.cn>:

> Dear Amber users:
> i have problem on applying OPLS force field.
> The atom type defined in opls_parm.dat is much different from the
> atom types in pdb, so it causes problems when creating input files in
> leap. How to solve this problem?
> Thanks very much!
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