From: David Huggins (djh210_at_cam.ac.uk)
Date: Wed Apr 12 2017 - 10:30:20 CDT
Dear All,
I am interested in the correct way to neutralize a box in which a
charged molecule A is mutated by FEP into a molecule B with the same
charge.
Lets say A and B both have a charge of +1. Should counterions be added
to neutralize just one of the charges (-1 charge added) or both
charges (-2 charge added)?
My guess is that the former is correct, but it may be an issue that
the decoupled atoms interact with their periodic images. Does
alchDecouple then need to be set to off?
Thanks,
Dave
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr David J. Huggins
University of Cambridge
Department of Chemistry
Lensfield Rd
Cambridge
CB2 1EW
United Kingdom
Phone: +44 (0)1223 763854
Email: djh210_at_cam.ac.uk
Web: http://huggins-lab.tcm.phy.cam.ac.uk/
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