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

Steven Neumann s.neumann08 at gmail.com
Mon Oct 14 20:03:57 CEST 2013

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
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 please advise?


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