Re: AMBER: Using OPLS atom types

From: David A. Case <>
Date: Fri, 2 Dec 2005 20:01:17 -0800

On Tue, Nov 22, 2005, Lorna Stimson wrote:

> I am trying to use OPLS atom type in amber, i have altered the
> opls_parm.dat file to the new format and removed the non-bonded STDU
> and STUB vdw parameters and everything seems OK, except that the "AC"
> flag which specifies c6-c12 style params instead of "RE" for radius,
> thus the vdw energy is ridiculous.
> Is there another flag to specify the format of the vdw parameters
> which must be set in leap?

As far as I can tell/remember, LEaP doesn't have an option to read in the AC
parameters from this file. It doesn't look like it would be hard to make this
modification, but I don't think it has ever been done.

Maybe someone with a better memory or familiarity with the code will be able
to correct me on this.... (Bill?)


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Received on Sat Dec 03 2005 - 04:53:01 PST
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