AMBER Archive (2004)

Subject: Re: AMBER: averaged structure with unknown elements

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 25 2004 - 16:15:25 CST


On Wed, Feb 25, 2004, Youyi Peng wrote:
>
> After averaging a structure from the MD trajectory in PDB format, I loaded
> this structure into xleap to make top and crd files for energy
> minimization.

This sounds strange: you don't need a new prmtop file in order to do
minimization...in fact, it is generally important _not_ to change parameters
in this way.

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