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, Jeffery -- View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053p5009058.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
