AMBER: CG maxitn exceeded

From: Obdulia Rabal <mrabal.iqs.es>
Date: Tue, 18 May 2004 18:29:53 +0200

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
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