I am trying to run an implicit/explicit solvation calculation, and my
input is that in the manual.
Sample water CAP simulation with PB reaction field correction
&cntrl
ntx=1, irest=0, imin=0,
ntpr=500, ntwx=500, ntwr=5000,
nstlim=100, dt=0.001,
ntt=1, temp0=10, tempi=10, tautp=0.1,
igb=10, ntb=0, cut=0, fcap=1.0, ivcap=0,
ntc=2, ntf=2, tol=0.000001
/
&pb
npbverb=0, npbgrid=1000, nsnbr=25, nsnba=5,
epsin=1.0, epsout=80.0,
space=0.7, accept=0.001,
smoothopt=1, dbfopt=0,
npopt=0,
cutres=12, cutnb=9, cutfd=9
/
My output however is something like
this:
PB warning in pb_miccg(): CG maxitn exceeded!
NSTEP ENERGY RMS GMAX NAME NUMBER
1 NaN NaN 0.0000E+00 N 1
BOND = 515.0425 ANGLE = 1263.6023 DIHED =
4672.6459
VDWAALS = ************* EEL = -35804.5153 EPB
= NaN
1-4 VDW = 2355.3258 1-4 EEL = 24060.2189 RESTRAINT =
0.0000
ECAVITY = 0.0000 EDISPER = 0.0000
Any idea what is causing this?.
I have a water cap on a region of a protein. Is that possible to model
or did I miss something?.
Thanks for the help
Eddie
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Received on Sun Nov 25 2007 - 06:07:03 PST
