VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Oct 15 2010 - 13:57:51 CDT

Dave,
  The Python command you want is "VMDevaltcl".

Cheers,
  John

On Wed, Oct 13, 2010 at 02:48:12PM +0100, David Huggins wrote:
> Thanks very much John,
> What is the best way to generate Tcl commands from within python? Will I
> need to set up a file that specifies the atoms in the pair interaction or
> can tcl/python do that?
> Would you recommend I switch to Tcl to avoid these problems? Are there
> imminent plans to create/edit a python module to include energy terms?
> Cheers,
> Dave
>
> On 12 October 2010 21:34, John Stone <johns_at_ks.uiuc.edu> wrote:
>
> Hi,
> At present, you'll need to use Tcl to call the "namdenergy" plugin,
> or there are ways to generate Tcl commands from within Python in VMD
> if you prefer to pursue that option.
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
> On Wed, Sep 29, 2010 at 05:04:25PM +0100, David Huggins wrote:
> > Dear All,
> > I am currently trying to run a python script from the command line
> to
> > analyse a NAMD trajectory with VMD. Is there a method to calculate
> an
> > interaction energy using a python script or do I need to use a
> tcl/tk
> > script and call the namdenergy package?
> > Thanks very much,
> > Dave
>
> --
> 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 

-- 
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