VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Dec 12 2006 - 14:07:18 CST

Hi Per,
you'd need to have a system suitable for MD (psf/pdb created and such),
but if you do, you could run namdenergy every time you make a change and
look at the resulting energies. Have a look at the docs
(http://www.ks.uiuc.edu/Research/vmd/plugins/namdenergy/) for details.
Peter

Per Jr. Greisen wrote:
> Hey,
>
> I am loading a structure of a protein into VMD and I want to change some
> angles and distances in the protein. It is possible to get the energy
> difference between these manually changed parameter.
>
> Any advice appreciated. Thanks in advance
>
> Best Regards
>
> Per Jr. Greisen
>
>