[gmx-users] Re: Enthalpy Confusion

Jeffery Perkins Jeffery.Perkins at ufv.ca
Tue Jun 11 21:08:42 CEST 2013

that's what i thought, and what i tried to do, my pressure is a bit higher
then that, we want a Lennard-Jones liquid so it's running at 1000+ bar, and
while I agree that gromacs is giving H as Etot + pV it appears that when i
calculate pV i get a different value from what g_energy returns for it I did
p in Pa, V in m^3, as the whole box, to get J of energy, and then multiply
by 6.02E23 to get J/mol of my box, and then convert down to kJ/mol to be the
same units as g_energy.

When you say the applied pressure you mean that p = ref_p? or the calculated
pressure from the virial and Ke?

Thanks for the help,


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