[gmx-users] Re: heat capacity etc. (David van der Spoel)

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 11 13:37:20 CET 2011

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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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