> >or should i be doing < U+<V>*ref_p > = <H>? >More specifically, <U> + <V>*ref_p = H
><H> isn't really meaningful thing. I mean, you can define something >such that <H*> = H, but that's not really thermodynamics. sorry I always have issues deciding how to talk about this stuff, so thanks for putting up with my terrible notation =) >> example system gives <H> = -1168 kJ/mol and i find <H> = -725 kJ/mol >> either >Interesting. What material at what phase conditions? For liquids, >the PV contribution should be very small. I hadn't really thought about that... but the system is a monatomic Lennard-Jones particle (uncharged sigma = 0.35 nm epsilon = 2 kJ/mol mass = 40 amu) which should be a liquid at the conditions I was looking at, P=1000 bar, T = 300 K using phase diagram in: Equation of state for the Lennard-Jones fluid, J. J. Nicolas et al., MOLECULAR PHYSICS, 1979, VOL. 37, No. 5, 1429-1454 the <U> is -1600 and the p<V> is 880 when manually done, around 400 from g_energy -- View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053p5009068.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
