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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Received on Wed Apr 12 2006 - 06:07:06 PDT
