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