I'm EXTREMELY interested in being able to do this myself! Someone please tell! Irene Newhouse
> Date: Thu, 19 Jul 2012 18:47:25 -0300
> From: bracht.iq.ufrj.br
> To: amber.ambermd.org
> Subject: [AMBER] Interaction energy between residue pairs
>
> Hello. If one had a molecular dynamics simulation of a solvated
> protein (in this case, water is the solvent), and was interested in
> retrieving VdW and Coulomb interaction energies between pairs of
> residues (very specific pairs of residues. Just in case you are
> wondering, there are no ligands, just protein residues) for this
> particular simulation. What would be the best way to do this in Amber?
> The idea here is see the effect that a mutated residue has in one(or
> more) of the catalytic site residues.
> Thank you
> Fabrício Bracht
>
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Received on Thu Jul 19 2012 - 15:30:03 PDT
