using namd to compute energies

From: Leandro Martinez (
Date: Tue Feb 15 2005 - 13:24:20 CST

  I ran a simulation with namd and now I got my dcd file with
the trajectory. The system is composed of a protein and a ligand.
Now, I would like to compute the interaction energy (vdw+electrostatic) of
the ligand with one of the amino acids of the protein, at every step
of my dcd file. Is there any simple way to use namd for performing
this task? Could a tcl script do that either on namd or vmd? VMD
is able to read the force field?
  Thanks in advance,
  Leandro Martinez.

Leandro Martinez
Department of Physical Chemistry
Institute of Chemistry
State University of Campinas

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