AMBER Archive (2004)

Subject: Re: AMBER: minimization of GLH

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 05 2004 - 12:06:39 CDT


On Mon, Apr 05, 2004, Hailong Lin wrote:

> yes, that is the minimization before a MD. i do need a better minimization.

Something else must be wrong with the system; it is generally perfectly fine
to do a few hundred steps of minimization with shake turned on, followed by
an MD equilibration. But I can't give any particular advice without knowing
more about the system.

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