Re: [AMBER] solvent-solute interaction energy

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 8 Jun 2010 15:42:28 -0700

> I'm trying to do molecular dynamics of sugar solvation in ionic liquid
> I would like to obtain solvent-solute interaction energy. (interaction E =
> (Etotal) - (Esugar) - (Esolvent))
> I've got the information of total energy(Etot) from mdinfo file. But I don't
> know how to calculate (Esugar) and (Esolvent).

MMPBSA seems to be the answer - read about it in the docs.


AMBER mailing list
Received on Tue Jun 08 2010 - 16:00:03 PDT
Custom Search