AMBER Archive (2006)

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

From: snowyowls (amberlist_at_gmail.com)
Date: Mon Apr 10 2006 - 22:07:40 CDT

if i set cut<=16
there will be a message say
PB bomb in pb_reslist(): maxnbr too small
if i set cut >16
there will be a message say
PB bomb in pb_atmlist(): MAXNEI too short

2006/4/10, Scott Brozell <sbrozell_at_scripps.edu>:
>
> Hi,
>
> Your input file uses the default values of cutfd, cutnb, cutsa.
> The naive approach would be to increase MAXNEI in pb_def.h and rebuild:
>
> ! maximum number of neighboring atoms per atom
>
> #define MAXNEI 512
>
> You may want to wait for a reply from someone with pbsa experience.
>
> Scott
>
> On Mon, 10 Apr 2006, snowyowls wrote:
>
> > 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 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
>
>
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