[gmx-users] Enthalpy Confusion

[Jeffery Perkins]

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?



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