Dear Dr. Case,
Thank you for the suggestion of just doing NVE for the TIP3P water model.
I now get D=5.49*10-5 cm2/sec
which is comparable to literature.
I would also like to thank Lennart Nilsson for his useful comments.
Regards,
ganesh kamath
On Sat, Jan 22, 2011 at 5:39 PM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, Jan 22, 2011, Ganesh Kamath wrote:
> >
> > I am using NVT ensemble for 901 molecules of water, and langevin
> > Temperature control at 298 K.
>
> If you want to compute diffusion constants, your production run (after NPT
> equilibration) should be NVE, that is no thermostat or barostat. The
> langevin
> thermostat could seriously affect the diffusion constant (and all other
> time-dependent properties).
>
> Otherwise, I don't see any problems in what you are doing.
>
> ...regards...dac
>
>
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Received on Sun Jan 23 2011 - 10:30:04 PST
