Re: AMBER: GBSA frequency update

From: David A. Case <case.scripps.edu>
Date: Wed, 11 Feb 2004 22:09:34 -0800

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.scripps.edu
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Received on Thu Feb 12 2004 - 06:53:00 PST
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