[gmx-users] Energies/mol or Total Energies?

[Diego Vallejo]

Hola:

I've been running md calculations on pure LJ Argon on an NVT Ensemble.

I've tested the effect of system size on the output parameters and noticed
that (follows part of an mdrun.log):

** ARGON 8192 Atoms:
	Energies (kJ/mol)
	...			Potential    Kinetic En.
	...			-6.96880e+02    6.12567e+04
	    Temperature Pressure (bar)
	    5.99637e+02    4.04932e+01

** ARGON 4096 Atoms:
   Energies (kJ/mol)
	...			Potential    Kinetic En.
	...  			-3.55052e+02    3.06182e+04
	    Temperature Pressure (bar)
	    5.99513e+02    4.03986e+01

I.E. The Energies scale according to system size.
and the Pressure remains constant as expected.

This makes me think that these Energies are not Energies/mol but Total
Energies. Am I right?

Saludos

Diego Vallejo

PS: Sorry for the personnal msg to Ernesto.