Dear Amber users.
I did MD simulation of my system (protein-ligand complex) in 330 K.
I used obtained trajectory for MM-GBSA calculation. But in output file
(*.dat), there is
|All units are reported in kcal/mole.
|All entropy results have units kcal/mol (Temperature is 298.15 K).
I want to have Binding free energy in 330 K and not 298.15 K.
How to resolve that.
Best,
Atila
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Received on Tue Nov 15 2016 - 22:00:02 PST
