On 2011-03-11 12.05, Thomas Koller wrote:
You mean that I take the fluctuations of enthalpy (= total energy and PV) and
fluctuations of temperature and make simply the ratio to get c(P)?
Thomas
Did you try what I suggested? g_energy prints all the properties you
requested. You need gmx 4.5 to get the enthalpy out IIRC.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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