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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Received on Tue Sep 07 2010 - 21:30:05 PDT
