Dear Amber users,
In order to understand results I obtained from MMPBSA calculations, I
tried to calculate the Coulomb energy myself. I can confirm the EEL term
for complex-receptor-ligand. However, I am struggling when it comes to
the internal EEL energies. When I sum over all pairwise interactions
(excluding 1-2 and 1-3; I don't treat 1-4 special since I use GLYCAM), I
am not able to reproduce the EEL results. Is there something else I
might be missing?
Best regards,
Richard
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Received on Fri Sep 01 2023 - 06:00:02 PDT
