AMBER Archive (2002)

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

From: David Case (case_at_scripps.edu)
Date: Sat Aug 31 2002 - 12:58:35 CDT

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 

-- 

==================================================================
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
==================================================================