[gmx-users] SOL LJ and Coul energies

Quentin Kaas q.kaas at imb.uq.edu.au
Wed May 20 06:08:10 CEST 2015

Dear all,

I am trying to compute the interaction energy between a small peptide
and water from a short MD simulation (54a7, reaction-field, Verlet, GPU,
gmx 5.04, 1 peptide, 3200 SOL molecules). I have specified SOL and
Protein as energy groups. Contrary to my expectations, LJ and Coul
energies outputed by 'gmx energy' for SOL-SOL and Protein-SOL are all
zero. Is that normal or is it a known bug ?

Best wishes
PS: The LJ and Coul energies of Protein-Protein are not zero. Simulation
ran fine and was stable (rms and total energy)

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