Thanks Jason
On Sat, Aug 16, 2014 at 12:57 AM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Fri, Aug 15, 2014 at 12:46 PM, DEBOSTUTI GHOSHDASTIDAR <
> debostutighosh.gmail.com> wrote:
>
> > Hi Daniel
> >
> > I have 8000 water in the system run in NPT at 298K and 1atm pressure.
> >
>
> You can't compute temporal properties in this ensemble. If you want
> time-dependent properties (diffusion, relaxation times, etc.) you need to
> run NVE with good energy conservation.
>
> For example, set a very tight constraint tolerance (a couple orders of
> magnitude smaller than the default). And use a 1 fs time step with SHAKE.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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--
Debostuti Ghosh Dastidar
Department of Biotechnology
Indian Institute of Technology Madras
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Received on Sat Aug 16 2014 - 03:00:02 PDT
