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

[Frankie Montenegro]

OK but I thought your number comes from equipartition theorem, not
fluctuations. I think I remember correctly someone posting the code on
the list a while ago.

Besides, I am also running 3000 SPC waters with Nose-Hoover. After
250ps, the number is identical to the one from the example: 12.5
J/mol.K

F.

On 9/12/07, Frankie Montenegro <frankie.montenegro at gmail.com> 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?
> Thanks, Frankie
>