[gmx-users] Re: Enthalpy Confusion

Jeffery Perkins 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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