>You should not use pV from g_energy though, as Michael explained, rather >you need ref_p times <V>. This precludes that your system is in >equilibrium of course.
That is what I had initially thought, then take that with the <U> to get <H>? or should i be doing < U+<V>*ref_p > = <H>? But even so I still get different values for H then g_energy returns example system gives <H> = -1168 kJ/mol and i find <H> = -725 kJ/mol either way I was mostly using pV as a stand in for H as it seems to be where the difference between manual calculation and g_energy lies thanks again for taking the time to assist, Jeffery -- View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053p5009065.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
