[gmx-users] High temperature Simulation

[Kavyashree M]

Thank you,

What about the pressure that need to be used at that temperature
(for a system of a protein in tip4p water)

Thank you
With Regards
Kavya

On Mon, Oct 17, 2011 at 3:29 PM, bipin singh <bipinelmat at gmail.com> wrote:

> As far as I know we do energy minimization at room temperature only.
> Only during equilibration
> (NVT and NPT) we use high temperature for maintaining proper density
> before starting the final production run.
>
> On Mon, Oct 17, 2011 at 15:15, Kavyashree M <hmkvsri at gmail.com> wrote:
> > Dear users,
> >
> > For simulating a protein at high temperature (more than 300K,
> > less than 400K) using OPLSAA forcefield, what are the parameters
> > other than Temperature that need to be taken care of?
> > Does the energy minimization step also needs to be done at high
> > temperature? (here my aim is not to simulate an unfolding event)
> > I have a reference -
> > Biophysical Journal Volume 94 June 2008 4444–4453
> >
> > Any other references or suggestions will be helpful.
> >
> > Thanking you
> > With Regards
> > M. Kavyashree
> >
> >
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>
>
> --
> -----------------------
> Regards,
> Bipin Singh
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