If you're running at constant pressure, you should probably check the
density as well (the pressure will fluctuate a LOT, the density is what you
should check).
Good luck!
Jason
On Wed, Sep 8, 2010 at 12:15 AM, hirdesh kumar <hirdeshs8.gmail.com> wrote:
> Here I am providing you the script which I have used for the equilibration
> :
> *Constant pressure constant temperature equilibration stage 2
> &cntrl
> imin = 0,
> irest = 1,
> ntx=7,
> ntb=2,
> ntp = 1,
> taup = 2.0,
> cut = 10,
> ig = 209811,
> ntc = 2,
> ntf = 2,
> tempi = 300,
> temp0 = 300,
> ntt = 3,
> gamma_ln = 1.0,
> nstlim =500000, dt = 0.002,
> ntpr =2500, ntwx = 2500, ntwr = 5000
> /*
>
> On Wed, Sep 8, 2010 at 9:41 AM, manikanthan bhavaraju <
> manikanthanbhavaraju.gmail.com> wrote:
>
> > How many ns of equilibration process have you done? What was the
> procedure
> > (NVT,NPT or NVE) used. If you can give those details, that might help us
> > to
> > explain you in a better way.
> >
> > manikanthan
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Sep 08 2010 - 05:00:06 PDT
