VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Mar 08 2006 - 09:39:30 CST

Hi,
  You should be able to invoke the NAMD Energy plugin in VMD 1.8.4 from
the command line or from a script, with the same essential parameters that
you would have specified in the graphical interface. See the NAMD Energy
plugin web page:
  http://www.ks.uiuc.edu/Research/vmd/plugins/namdenergy/

Let us know if you need more help with that.

  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Mar 08, 2006 at 03:41:37PM +0100, L. Michel Espinoza-Fonseca wrote:
> Dear all,
>
> I was wondering if somebody has designed a script (similar to
> namd_energy) to minimize an ensemble of structures from a trajectory.
>
> Thanks!
>
> Michel 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078