[gmx-users] Regarding g_energy of heterogenous systems

Peter Stern peter.stern at weizmann.ac.il
Tue Jan 10 13:57:22 CET 2017

It is given in well-define units: Kilojoules per mole.  A mole contains an Avogadro's number worth of molecules: ~6.022 X 10**23.
What would dividing by the total number of molecules gives you?


-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Apramita Chand
Sent: Tuesday, January 10, 2017 8:53 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Regarding g_energy of heterogenous systems

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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