This may just be me not understanding what I'm looking at, but I'm trying to get the Enthalpy of a simple test system of LJ fluid, running version 4.5.4 initially I've tried using the enthalpy option in g_energy but I noticed that if i compare that value to H=U+pV using either the average or the instantaneous values from g_energy switched over to SI so that there is no issue there, the results are different (manual calculation is around 2x the g_energy result).
So the question is, what am I overlooking in the analysis of the data i have? -- View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053.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