Re: [gmx-users] about estiminating the binding free energy by LIE method

mirc...@sjtu.edu.cn wrote: > Dear All: > > I would like to estimate the binding free energy between a drug > molecule and its receptor. Inorder to do this, i run a MD simulation in > which PME method was used to deal with long range electrostatic > interaction. > I need to calculate the

[gmx-users] about estiminating the binding free energy by LIE method

Dear All: I would like to estimate the binding free energy between a drug molecule and its receptor. Inorder to do this, i run a MD simulation in which PME method was used to deal with long range electrostatic interaction. I need to calculate the VDW interaction energy and electorst