[gmx-users] Regarding g_energy of heterogenous systems

Apramita Chand apramita.chand at gmail.com
Tue Jan 10 07:53:03 CET 2017

Dear All,
In the calculation of various energy terms (Coulombic/LJ) for interaction
energies between Protein-Solvent systems , do we need to specify -nmol as
total number of molecules of protein and solvent molecules?
If the -nmol option is not specified, the energy value which comes as
output as , for instance :
LJ-SR -Protein-SOL -   -52.9383     kJ/mol
Should it be divided by total number of molecules(protein+sol) to arrive at
the value?
Please advise.

yours sincerely,
Apramita Chand

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