[gmx-users] Specific Heat from gmx dos
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 29 16:35:54 CET 2016
On 29/11/16 15:44, Chapman, Christopher W. wrote:
> Hello all,
> I'm trying to calculate the specific heat of my system (specifically, c_p) using gmx dos, and I was curious about how exactly gmx dos calculates c_p. I can't seem to find any documentation anywhere about what formulas are used; all I can ascertain from the gmx dos source code is that it involves integrating the diffusion and solid components of the density of states (each multiplied by some weighting factor). Any help would be greatly appreciated.
gmx dos will compute the quantum correction to cv and apply it (ad hoc)
to cp. The system is considered to consist of argon atoms rather than
molecules (this will be fixed in a new version).
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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