Thank you for the feedback Jason and David,
It's greatly appreciated.
Best,
Parker
On Tue, Jul 9, 2013 at 8:20 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Mon, Jul 8, 2013 at 8:25 PM, Parker de Waal <Parker.deWaal09.kzoo.edu
> >wrote:
>
> > Hi AMBER Users!
> >
> > I just finished a 1 ns equilibrium run and all of my parameters seem to
> > have leveled out fine except for pressure which averaged at -0.2514
> >
>
> Yes, this seems reasonable. Note that since liquids are nearly
> incompressible, small changes in volume yield much larger fluctuations in
> pressure. If you look at the pressure, the fluctuations should be
> significantly larger than 1 (units are 'bar' here).
>
> The more instructive property to look at when you are doing constant
> pressure simulations is the density.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Tue Jul 09 2013 - 13:00:04 PDT
