[gmx-users] Re: Enthalpy Confusion
Jeffery.Perkins at ufv.ca
Tue Jun 11 22:40:35 CEST 2013
>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
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
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,
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