[AMBER] Electrostatic energy in a simple non-periodic system

From: Ali Morshedi <morshedi1370.gmail.com>
Date: Wed, 17 Nov 2021 02:53:31 -0600

Dear amber community,

I put two ions (one Na+ and one Cl-) at a distance of r=4.15 angstroms.
I expect the coulombic energy to simply be k_e q1*q2/r =
18.2223^2*1*1/=80.01 kcal/mol.
However, a minimization with zeros steps (which I expect should give the
energy of initial configuration) is giving me "EEL = -3.2695".
I'd appreciate it if you let me know what I'm doing wrong and why I'm
getting the discrepancy.

Please find attached relevant files for the example.


AMBER mailing list

Received on Wed Nov 17 2021 - 01:00:02 PST
Custom Search