so what parameters i need to consider for temperature Bill please be bit
precise as i am pretty new to AMBER.
On Mon, Mar 15, 2010 at 11:21 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > Running equilibration and taken below mentioned parameters
> > tempi = 0.0,
> > temp0 = 300.0,
>
> It looks like you are forcing temperature to 300K without gradual
> equilibration. Read up on equilibration for methods.
>
> Also you are running w/out periodic boundary, which is a bit
> unusual.
>
> Bill
>
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--
Regards,
Pallavi Mohanty
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Received on Mon Mar 15 2010 - 11:00:03 PDT
