I have now programmed in the conserved quantity (not committed yet).
SPC water gives the same energy conservation in NVT Nose-Hoover as
in NVE.
I did a run of 100 ps for 216 SPC with dt=0.002 ps and SETTLE at 300 K,
tau_t=2 ps:
NVE: drift per degree of freedom -0.026 kJ/mol /ns
NVT: drift per degree of freedom -0.024 kJ/mol /ns
The difference seems to be within the noise.
That is reassuring.
Micheal, thanks for the suggestion!
Berk.
Ah, very good! Glad my suggestion was useful! I was going to
volunteer to do this, but I knew I wouldn't have that much time for
the next few months :) I'll try to help fill in Parinello-Rahman when
the change is committed. Thanks for taking the time to add that
check.
Best,
Michael
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