[gmx-users] Free energy calculations with membrane

Live King vikasdubey1008 at gmail.com
Thu Nov 17 18:49:12 CET 2016

Hi everyone,

I am trying to do Justin's thermodynamic integration tutorial with a lipid
bilayer. I believe the energy I will get from this exercise is the energy
required to take alanine from membrane to vacuum. I have placed my alanine
at the center of bilayer. Does this energy output contain contribution from
both alanine-lipid and alanine-water interactions? or just alanine-lipid


More information about the gromacs.org_gmx-users mailing list