[AMBER] Single ion solvation free energy calculations.

From: Akhilesh Paspureddi <akhil_p.utexas.edu>
Date: Wed, 26 Feb 2020 15:33:30 -0600


I have looked at FEW tutorial for free energy calculations and I could follow through the steps.

In my work I’m trying to get single ion solvation free energy (or charged ligands binding free energy) and this will need correction terms for finite size effects when the system will have net charge because of electrostatic decoupling. Is it possible to account for these in FEW workflow currently? Or Is there any other easier way to calculate solvation free energy for charged ligands ( like 3D-RISM-PSE approach)?

Graduate student
UT Austin

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Received on Wed Feb 26 2020 - 14:00:02 PST
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