Re: AMBER: quistions about pbsa cacultaion

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Ray Luo <rluo.uci.edu>
Date: Sun, 12 Mar 2006 23:26:53 -0800

pbsa doesn't use your pqr file, it uses your prmtop file for charges and
radii.

> dear all amber user:
> right now i have run a pbsa caculation
> in th input file of mm_pbsa
> i using the parm set as PROC=1 it means i use the pbsa program of the
> amber suite
>
> then i find that there are something abnormality in pqr files
> there are no charge infomations, pqr file turn to a pr file,
> hehe

-- 
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528         Lab: (949)824-9562
Fax: (949)824-8551          e-mail: rluo.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu

Received on Sun Mar 19 2006 - 06:10:13 PST