AMBER Archive (2004)

Subject: Re: AMBER: GBSA frequency update

From: David A. Case (
Date: Thu Feb 12 2004 - 00:09:34 CST

On Wed, Feb 11, 2004, Sergio E. Wong wrote:
> I was wondering how frequently are the GB integrals/surface area
> calculations performed?

The surface area is determined every "nrespa" steps. For most simulations,
it is possible to set nrespa as high as 4; setting it at least to 2 seems
pretty safe, and will save you some computation time.



================================================================== David A. Case | e-mail: 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 | ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to To unsubscribe, send "unsubscribe amber" to