[gmx-users] heat capacity etc.
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 11 09:09:27 CET 2011
On 2011-03-11 08.58, Thomas Koller wrote:
> i) I use a NPT ensemble to get the heat capacity c(p). But I always get c(V) when I use option -vis where some properties are listed. What is the standard way to extract the isobaric heat capacity? Which tool should I use?
> ii) The thermal compressibility is never listed when I use g_energy. I use a NPT ensemble, same as in i). How can I get the thermal compressibility with g_energy exactly?
g_energy -nmol XXX
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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