[gmx-users] LJ - SR and Coulbom - SR mdp options

Dear Gmx Users, I want to obtain average Protein-Ligand SR electrostatics and LJ energy values using g_energy from NPT equlibration with position restraints. I used energygrps = Protein LIG However, when I run g_energy -f npt.edr -s npt.tpr I see neither Protein-LIG for any of them. Would you

Re: [gmx-users] LJ - SR and Coulbom - SR mdp options

On 10/14/13 2:03 PM, Steven Neumann wrote: Dear Gmx Users, I want to obtain average Protein-Ligand SR electrostatics and LJ energy values using g_energy from NPT equlibration with position restraints. I used energygrps = Protein LIG However, when I run g_energy -f npt.edr -s npt.tpr I see