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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Division of Biological Science, Graduate School of Science, Nagoya University
Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Phone: +81-52-789-2975 Fax: +81-52-789-2977
Received on Sat Jun 24 2000 - 08:38:24 PDT
