On Thu, Nov 14, 2002, Andrei Leitão wrote:
>
> I would like to know how Amber program deals with LINMIN
> problems because I had a message during the minimization
> procedure:
>
> ntc = 2, ntf = 2,
>
> .... RESTARTED DUE TO LINMIN FAILURE ...
See the FAQ ("linmin failure") at the amber web site. Basically, the
Amber minimizer doesn't know about shake, so minimizations using shake
eventually lead to these so-called "failures". (This may be fixed in
the next release.)
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Fri Nov 15 2002 - 00:12:20 PST
