o
i see
i should change MAXNEI in pb_def.h and recompile it
is it?
2006/4/10, Ray Luo <rluo.uci.edu>:
>
> 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.uci.edu
> Home page: http://rayl0.bio.uci.edu/rayl/
> ====================================================
>
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Received on Wed Apr 12 2006 - 06:07:08 PDT
