On 2013-06-14 21:39, Jeffery Perkins wrote:
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
listed:
Then that is the reason. I forgot about it, but the calculation of pv is
incorrect in that version. If you use 4.5.7 or 4.6.2 it should be fine.
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,
right?
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!)
Jeffery
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