cion & LINMIN failure

From: <>
Date: Sun 25 Jun 2000 00:38:24 +0900

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

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
    imin=1, maxcyc=1000, ntpr=5,
    scee=1.2, idiel=1,
    cut=12.0, nsnb=20,
Group input for restrained atoms
RES 1 9999

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

Thank you for any help.


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
Custom Search