[gmx-users] C_v and Temperature

David van der Spoel spoel at xray.bmc.uu.se
Thu Feb 4 08:45:14 CET 2016

On 03/02/16 23:52, Alexander Alexander wrote:
> Dear Gromacs user,
> Normally there is a "*ref-t" [K]  *in .mdp file as reference temperature in
> NVT calculation, in addition, yet another Temperature must be indicated in
> "gmx dos *-T* XXX ..." for example in heat capacity (C_v) calculation with
> quantum correction. So, I was wondering that which of these two
> temperatures is the one that the heat capacity (C_v) has been calculated in
> to be reported later?
To get the simulation temperature run gmx energy

> One more question:
> In C_v calculation, would you please confirm me that the "gmx dos" would
> give only the quantum correction for C_v? Not the total C_v including
> quantum correction.
> IF so, then, the Total C_v  would be:
> Total C_v = "gmx energy -nmol -fluct_props" + "gmx dos -T ..."
Have you checked the output from gxm dos?
It describes everything in quite some detail.
> Thank you so much.
> Cheers,
> Alex

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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