energies for part of the protein

From: Elizabeth K. White <ekwhite_at_goober.cs.colorado.edu>
Date: Wed 12 Sep 2001 16:21:10 -0600 (MDT)

Is it at all possible to get AMBER to output coordinates and energies for
just a segment of the protein molecule? The NTWPRT flag seems to do some
of this, but how to make it consider atoms 300-500, as opposed to atoms
1-500? More to the point, what if I want to consider, say, the dihedral
angle energies over a certain piece of the folding protein, and ignore the
rest? Can I ask sander to just write the energies for that piece out to
a file? Does anyone have any helpful insights about doing this?

Thanks, Elizabeth
Received on Wed Sep 12 2001 - 15:21:10 PDT