From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Aug 17 2005 - 14:32:41 CDT
Hi,
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 here:
http://www.ks.uiuc.edu/Development/MDTools/mdenergy/
John Stone
vmd_at_ks.uiuc.edu
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 some
> of the water molecules in the vicinity of a protein for chemical potential
> 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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