VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Sep 17 2013 - 00:08:49 CDT

Hi,
  In this particular case, you're trying to query values that
are only available to VMD when a live interactive MD connection is
setup between VMD and a molecular dynamics program. VMD doesn't have
any way to compute total energy for itself, it can only get this
information when it communicates with a running simulation, so you
don't want to query this in general, only for live simulations...

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Sun, Sep 15, 2013 at 12:47:42PM +0430, rasti_at_ut.ac.ir wrote:
> Dear VMD Users,
>
> I want to calculate the total energy for a molecule.
> I have been trying the "molinfo top get {energy}" command, but it keeps
> giving the 0.00 value for whatever molecule which is selected.
> Any help will be appreciated.
>
> Regards,
> Behnam
>
> 

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