[gmx-users] LIE with a 20 A water shell

tivi t.orban at csuohio.edu
Thu Oct 6 00:03:10 CEST 2005

Dear Gromacs users,

I want to calculate the free energy of binding between a ligand and its 
receptor. First I would like to try the linear interaction energy 

Throughout the literature, a 20 A radius water shell is used to solvate 
both the ligand and the complex (i.e., ligand-receptor).
Any idea how to do this using gmx?
Tivadar Orban

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