Re: vmd-l: Script for calculating energy of a water molecule

From: John Stone (
Date: Wed Aug 17 2005 - 14:32:41 CDT

  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:

  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 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
> >
> >

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