[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.

Thanks,
Ali


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