[AMBER] Has charged system correction term been implemented in PME?

From: Surya Prakash Tiwari <sptiwari.gmail.com>
Date: Wed, 7 Dec 2011 23:16:16 -0500

Greeting Amber users,

I was wondering whether *charged system correction
term*(-(1/(8*epsilon_0*kappa^2*L^3))*(Sum over q^2)) has been
implemented in the
PME implementation of AMBER.

I am talking about the last term of eqn. 15 on page 8 of the following
paper:

´╗┐Warren, G. L., & Patel, S. (2007). Hydration free energies of monovalent
ions in transferable intermolecular potential four point fluctuating charge
water: an assessment of simulation methodology and force field performance
and transferability. The Journal of chemical physics, 127(6), 064509.
doi:10.1063/1.2771550


Thanks.

Regards,
Surya Prakash Tiwari
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Received on Wed Dec 07 2011 - 20:30:03 PST
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