[gmx-users] 1. better tool: g_hbond or trjorder 2. g_energy: specific heat and compressibility

[David van der Spoel]

Frankie Montenegro wrote:
> I am not sure what I'm missing here. I just ran an example from
> /tutor/water and got even worse
> number for specific heat, around 12.5 J/mol.K. Sure, it was with
> Berendsen T-coupling, no shifted VdW, but one would still expect
> better number.  Anyone?

Berendsen t coupling completely screws up the fluctuations. Not a chance 
to come even close.

> Thanks, Frankie
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se