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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/octet-stream attachment: md.out
Received on Wed Nov 17 2021 - 01:00:02 PST
