[gmx-users] lie with 20 A water shell

t.orban+csuohio.edu at sims.csuohio.edu t.orban+csuohio.edu at sims.csuohio.edu
Wed Oct 5 20:21:39 CEST 2005

Dear gmx users,

I would like to calculate the free energy of binding between a ligand and its receptor. First I want to test 
it with using the LIE method. 
Throughout the literature a 20 A radius water shell is used for both the ligand-solvent  and the ligand-
receptor-solvent systems (to get the necesary deltaEqq and deltaElj contributions for the LIE equation)
Any ideas how to do this in gromacs?

Tivadar Orban

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