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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