Frankie Montenegro wrote:
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
did you use
g_energy -nmol 3000 -ndf 6 ?
F.
On 9/12/07, Frankie Montenegro <[EMAIL PROTECTED]> 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
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