Re: AMBER: How to apply OPLS force field?

From: David A. Case <>
Date: Wed, 14 Jul 2004 09:29:59 -0700

On Wed, Jul 14, 2004, Wu Lei wrote:

> 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.

You will have to specify your problem more precisely. PDB files don't have
any information about atom types, so there cannot be any direct conflict
between a PDB file and a force field. You will have to say what you tried,
and what the result was.

Note also: the OPLS files in Amber refer to a very old version of that force
field (I think from 1988). So you should make sure that this is what you
really want.

....good luck...dac

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Received on Wed Jul 14 2004 - 17:53:01 PDT
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