[gmx-users] Re: Enthalpy Confusion

Jeffery Perkins Jeffery.Perkins at ufv.ca
Fri Jun 14 21:39:55 CEST 2013

>Your calculation seems correct. Which gmx version did you use? 
>The correlation between the numbers is almost 100% so there must be a 
>simple explanation.

gmx version is 4.5.4, and yeah the correlation is odd, in the code you

>>              pv = vol*md->ref_p/PRESFAC; 
>>              add_ebin(md->ebin, md->ipv, 1, &pv, bSum); 
>>              enthalpy = pv + enerd->term[F_ETOT]

so pv = vol * md->ref_p/PRESFAC; is the vol * ref_p/conversion factor,
the only thing there that seems like it could be off is if PRESFAC isn't
correct for some reason

(correct me if I'm wrong of course!)


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