[gmx-users] Re: Enthalpy Confusion

Michael Shirts mrshirts at gmail.com
Tue Jun 11 23:00:09 CEST 2013

> or should i be doing < U+<V>*ref_p > = <H>?

More specifically, <U> + <V>*ref_p = H

<H> isn't really meaningful thing.  I mean, you can define something
such that <H*> = H, but that's not really thermodynamics.

> example system gives <H> = -1168 kJ/mol and i find <H> = -725 kJ/mol either

Interesting.  What material at what phase conditions?  For liquids,
the PV contribution should be very small.

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