Re: GBSA with IGB=2, setting the PBradii bondi

From: David Case <case_at_scripps.edu>
Date: Sat 31 Aug 2002 10:58:35 -0700

On Fri, Aug 30, 2002, Sarangan Ravichandran wrote:
>
> I am using GBSA with IGB = 2 option.
> To use GBSA, do I need to use
> "set default PBradii bondi" in xleap,
> before I create the top and crd files?

Yes. Please be aware that you will be using a very new force field, whose
basic results have not yet even been published (coming soon). You should
certainly be on the lookout for unusual behavior.

...dac 


-- 
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David A. Case                     |  e-mail:      case_at_scripps.edu
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Received on Sat Aug 31 2002 - 10:58:35 PDT
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