AMBER Archive (2004)

Subject: Re: AMBER: GBSA frequency update

From: David A. Case (case_at_scripps.edu)
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.

...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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