AMBER Archive (2007)

Subject: AMBER: PB warning in pb_miccg(): CG maxitn exceeded!

From: Eddie Men (pckboy_at_gmail.com)
Date: Tue Nov 27 2007 - 22:35:17 CST

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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