long range electrostatics for alchemical transformation

From: nmichaud_at_jhu.edu
Date: Thu Aug 17 2006 - 14:36:44 CDT

I have a question about how long-range electrostatics are handled during
an alchemical transformation. How does NAMD treat the interactions of the
two alchemical groups with the images of the other group. Does NAMD
remove the contribution from the images of the created group on the
abolished group and vice versa? Thanks.


Naveen Michaud-Agrawal
Program in Molecular Biophysics
Johns Hopkins University
(410) 614 4435

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