Dear Amber users,
I would like to know if there is a function in cpptraj to calculate the pair interaction (van der Waals + electrostatic) between two entities over a trajectory. In the manual (Amber 18), I saw the pairwise function, but I do not know if this function calculate the pair interaction energy, since I did not see how to specify two masks for this calculation. Maybe, there is another method/function for analyzing these energies, without manually calculated them (DEAB = EAB - EA - EB) from the potential energies generated from the molecular dynamics simulation. Could anyone help me with this question?
Sincerely,
Eduardo.
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Received on Tue Mar 09 2021 - 07:00:02 PST
