AMBER Archive (2006)

Subject: Re: AMBER: PB bomb in pb_atmlist(): MAXNEI too short

From: Ray Luo (rluo_at_uci.edu)
Date: Sun Apr 09 2006 - 21:44:44 CDT

Since you use a unusually long "cutres = 18", you have to reset MAXNEI
to a larger number in "pb_def.h" and recompile.

snowyowls wrote:

> dear all amber users:
> i using amber8 to run a pbsa caculation and it failed with a message
>
> PB bomb in pb_atmlist(): MAXNEI too short
>
> here is my pbsa.in <http://pbsa.in> file
>
> &cntrl
> ntf = 1, ntb = 0,
> igb = 10, dielc = 2.0,
> cut = 15.0, nsnb = 99999,
> scnb = 2.0, scee = 1.2,
> imin = 1, maxcyc = 0, ntmin = 2,
> &end
> &pb
> epsin = 1.5, epsout = 80.0,
> istrng = 0.012, radiopt = 0,
> sprob = 1.6, space = 0.5,
> maxitn = 800
> npbverb= 1,
> cutres= 18,
> fillratio=4.0,
> &end
>
> i have search this fail message in maillist achive but not find any
> infometion about it 

-- 
====================================================
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_at_uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================

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