pres0, like many other variables, can be set in the input file but if you do
not set it the default value will be used. you can look in the output file
to see what value amber is using- it reports the value whether you set it or
not.
2011/3/13 <asakiayumikio.gmail.com>
> hello, Francesco Oteri！
>
> Thank you for your answer.
>
> according to your reply, do you mean pres0 is a necessarity for equilibrium
> simulation?
>
> 2011-03-13
>
> asakiayumikio.gmail.com
>
>
>
>
>
> 发件人：Francesco Oteri
> 发送日期：2011-03-13 22:27
> 收件人：amber.ambermd.org
> 抄送：
> 主题： Re: [AMBER] questions about the input file of MD process
> Hi
>
> > while some in files neglect the pres0 and tempi parameters.
> >
> > my question is do we really need two parameters to carry out the
> equilibrium simulation.
> >
> pres0 is the equilibrium pressure and it for this reason it is required
> to run simulation in NPT ensemble.
> tempi is the initial temperature used to assign the atomic velocities.
> It is not strictly necessary to run constant-temperature MD because the
> temperature is regulated by the temp0 parameter
>
>
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Received on Sun Mar 13 2011 - 08:00:03 PDT
