Re: [gmx-users] Re: positive Leonard Jones Energy (Mark Abraham)

Gideon Lapidoth wrote: Hi Mark, Thanks for your answer. My ultimate goal is to compare biding affinities between different ligands to the same protein using the LIE method. two things bother though; First is the relatively high electrostatic energy I got between the ligand and the solvent w

[gmx-users] Re: positive Leonard Jones Energy (Mark Abraham)

Hi Mark, Thanks for your answer. My ultimate goal is to compare biding affinities between different ligands to the same protein using the LIE method. two things bother though; First is the relatively high electrostatic energy I got between the ligand and the solvent which is considerably higher (a