On 2013-06-11 20:09, Jeffery Perkins wrote:
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?
The calculation is done inside mdrun and it provides
H = Etot + pV
where p is the applied pressure (typically 1 bar).
Is this the same that you did?
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