From: Steven W Rick (SRick_at_uno.edu)
Date: Fri Nov 23 2012 - 14:29:17 CST
I am interested in using NAMD for simulating charge transfer models we have recently developed in our lab. To do this, I need to make
some additions to the code. To do this I need to find the lines of code for all the electrostatic calculations, where
the charge variable are kept, how the neighbor lists are kept, and how the forces are stored. If you could point me to the right places, that would be a big help.
I would want to do this using standard PME.
Specifically, to implement this I need to follow these steps.
1) Calculate the amount of charge transferred based on nearest neighbor distances (and so would need neighbor lists) and modify the charges of all atoms.
2) Calculated the electrostatic interactions, and also I need to calculated dE/dq (the derivative of the energy with respect to charge) for
3) Add the charge transfer contribution to forces and energy
Professor of Chemistry
University of New Orleans
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