Dear all.
When running a molecular simulation with igb = 10 (and default pb
parameters ) the following message appears:
PB warning in pb_miccg():CG maxitn exceeded!!!!
My input looks like:
&cntrl
imin=0, irest=0, nmropt=1,
ntx=1, ntpr=100, ntwx=500, ntwv=500, ntwe=500,
ntf=2, ntc=2, tol=0.000001,
ntb=0, igb=10, cut=300.0, scnb=2, scee=1.2,
ibelly=0, ntr=0,
nstlim=25000, ntt=1, tautp=1,
dt=0.002,
&end
&pb
npbverb=0,
&end
&wt
type='TEMP0', istep1=0, istep2=25000,
value1=0, value2=300.0,
&end
&wt
type='END'
&end
and I have partially solvated around a residue ( I doubt if that's possible,
as it stands in
manual page 139).
Any help will be appreciated.
Thanks in advance.
Obdulia Rabal
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Received on Tue May 18 2004 - 17:53:01 PDT
