AMBER Archive (2004)

Subject: AMBER: CG maxitn exceeded

From: Obdulia Rabal (mrabal_at_iqs.es)
Date: Tue May 18 2004 - 11:29:53 CDT


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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu