VMD-L Mailing List

From: David Huggins (djh210_at_cam.ac.uk)
Date: Wed Oct 13 2010 - 08:48:12 CDT

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
>