I am perusing trough previous postings to find the source of the
following problem, however I can
not find a way to solve this. Please help!
PB warning in pb_miccg(): CG maxitn exceeded!
NSTEP ENERGY RMS GMAX NAME NUMBER
1 NaN NaN 0.0000E+00 N 1
BOND = 247.9916 ANGLE = 1284.4096 DIHED =
5054.4835
VDWAALS = -4423.5332 EEL = -43189.9941 EPB
= NaN
1-4 VDW = 1833.0118 1-4 EEL = 23704.9895 RESTRAINT =
1.1257
PM3ESCF = NaN
ECAVITY = 0.0000 EDISPER = 0.0000
EAMBER = NaN
Here is my input, any ideas?.
Eddie goes Amber ;)
&cntrl
imin=1, maxcyc=1000,
ntr=1,
igb=10, ntb=0,
ntf=2, ntc=2,
restraint_wt=10.0,
restraintmask='.PB,PG',
ifqnt=1,
ntwe=10, ntwx=10, ntpr=10,
cut=15,
/
&qmmm
qmmask=':541,542,543',
qmcharge=-4,
qmtheory=1,
qmcut=8,
itrmax=3000,
writepdb=1,
/
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Received on Wed Nov 28 2007 - 06:07:45 PST
