[AMBER] Printing the reaction field in pbsa

From: <steinbrt.rci.rutgers.edu>
Date: Tue, 20 Apr 2010 11:30:36 -0400 (EDT)

Hi Amber users,

this may be a simple question, but I couldnt find the answer in the
Ambertools manual:

How do I print out the reaction field when doing a pbsa run? I do not need
the whole electrostatic surface, just the value of the potential at each
atom. phiout seems not to do that, but correct me if I'm wrong.

The reaction field energy is sum_i [q(i)*phi(i)], so I assumed the phi can
be printed real easy, right?

Kind Regards,


Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Tue Apr 20 2010 - 09:00:02 PDT
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