AMBER Archive (2000)

Subject: cion & LINMIN failure

From: takahas_at_bio.nagoya-u.ac.jp
Date: Sat Jun 24 2000 - 10:38:24 CDT


I encountered the LINMIN failure which seemed to be associated with counter
ions.

I added counter ions (2 to 14 ions) to an energy-minimized (100 to 150
residues) protein by using cion. Then, I carried out energy minimization of
the whole system. The run was terminated by the LINMIN failure. I tried
tree proteins but I encountered the LINMIN failure in all cases. The
following is the input file I used.

min w/ harmonic restraints
  &cntrl
    imin=1, maxcyc=1000, ntpr=5,
    scee=1.2, idiel=1,
    cut=12.0, nsnb=20,
    ntr=1,
  &end
Group input for restrained atoms
  1.0
RES 1 9999
END
END

Is this the first report about the LINMIN failure caused by cion?
How can I stop the LINMIN failure?

Thank you for any help.

Ken-ichi TAKAHASHI

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