[gmx-users] Re: conserved quantity

Michael Shirts mrshirts at gmail.com
Sun Apr 15 14:36:38 CEST 2007

> 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


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