[gmx-users] Fwd: specific heat

[David van der Spoel]

On 2011-02-14 06.25, leila separdar wrote:
>
>
> I have performed an annealing simulation from temp 300 K to 0 K and I do
> not know how to use g_energy command in order to give me heat capacity
> Cv as a function of time or temperature. could anybody help me please?
> the version of gromacs that I have installed is 4-5-3
>
Heat capacity is computed from fluctuation in equilibrium, hence a 
simulated annealing run can not give you the Cv. Also note that if you 
do an equilibrium sim, the computation of quantum corrections is 
incorrect in g_energy.

-- 
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