AMBER Archive (2002)

Subject: Re: Generalized Born and OPLS potential

From: David A. Case (case_at_scripps.edu)
Date: Mon Aug 05 2002 - 10:51:30 CDT


On Sat, Aug 03, 2002, Soonmin Jang wrote:
>
> As I know, one can incorporate OPLS force field in Amber7 in principle.
> Then, my question is this. Is it possible to have the GB(generalized Born)
> with this OPLS force field ? If so, how ? If not, is there any way that I
> can add the GB potential with OPLS force field ?

You could run GB with OPLS, but the GB parameters have not been optimized
for this (especially not tested at all for united-atom carbons), so I don't
think the results would be very good.

Also, please remember that the OPLS force field files in the Amber
distribution are about 10 years old. The newer OPLS/AA force field parameters
have not (yet?) been coverted to Amber.

...dac

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ==================================================================