[AMBER-Developers] ewald with no ewald

From: Adrian Roitberg <roitberg.ufl.edu>
Date: Mon, 6 Apr 2020 16:10:10 -0400

Hi!

I am in need of a funky task for sander, do not ask why...

We need to rescore (imin=5) a trajectory that was originally done using
PBC/ewald.

However, I need the energy using PBC but just the short range
electrostatics, no the ewald reciprocal energy.

Is there a way to do this ?

adrian 


-- 
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Apr 06 2020 - 13:30:02 PDT
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