[AMBER] solvation free energy

From: kirtana S <skirtana4.gmail.com>
Date: Sun, 12 Oct 2014 01:15:17 -0400

Dear Amber Users,

I want to calculate the solvation free energy of my solute which consists
of 5000 atoms. My solute is already solvated in explicit solvent. If I use
MMPBSA ,do I need to have three separate systems i.e solvent, solute and
solvated solute. Only after I obtain the change in free energy from all the
three states I can calculate the electrostatic contribution to solvation
energy. Here how can I obtain the hydrophobic contribution.
Is there any other method to obtain the solvation free energy.

Thank You
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Received on Sat Oct 11 2014 - 22:30:02 PDT
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