G
Greetings!
I have a question for AMBER users who have some knowledge regarding 3DRISM.
My goal is to find the solvation Gibbs energy, and I have already conducted
a 3DRISM analysis using `rism3d.snglpnt`. An output will generate data of
`rism_excesssChemicalPotential` and `rism_solvationEnergy`. As I read the
Amber 2021 Reference Manual, it stated that the excess chemical potential
is equal to Gibbs solvation energy (please see section 7.1.2 page 112). My
question is, what is the RISM solvation energy that I've got in my
analysis? Is it different from the Gibbs solvation energy?
I hope someone can answer my inquiry. Thank you, and stay safe!
Alexis
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Received on Sat Feb 26 2022 - 19:00:02 PST
