From: Jindal Shah (jindal.shah_at_gmail.com)
Date: Wed Aug 17 2005 - 17:07:12 CDT
Thank you very much for the link. This is definitely very useful.
On 8/17/05, John Stone <johns_at_ks.uiuc.edu> wrote:
> VMD doesn't have the means to calculate energies directly, but this
> can be done using NAMD, or with the "MDEnergy" package by Jan Saam.
> The next version of VMD will have a plugin that invokes NAMD to
> calculate various energies. If you want, I can provide you with a
> test version of VMD that contains that plugin. Jan's tool is available
> John Stone
> On Wed, Aug 17, 2005 at 12:41:23PM -0400, Jindal Shah wrote:
> > Hello All,
> > Here is another request for script. I would like to calculate energy of
> > of the water molecules in the vicinity of a protein for chemical
> > calculations.
> > Would anybody like to share the script? I am writing a fortran code that
> > does that (not familiar with tcl yet).
> > Thank you very much.
> > Jindal
> > >
> > >
> 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
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