[gmx-users] Simulation at high temperature

[bharat gupta]

Thanks ..


On Wed, Jul 16, 2014 at 4:28 PM, rajat desikan <rajatdesikan at gmail.com>
wrote:

> Hi,
> You need to perform the NVT and NPT equilibration at 353.1 K and then use
> your equilibrated system for the production run.
>
>
> On Wed, Jul 16, 2014 at 10:55 AM, bharat gupta <bharat.85.monu at gmail.com>
> wrote:
>
> > Hi,
> >
> > I first simulated my protein system at 300 K. Now I want to simulate the
> > same protein system at high temperature (353.15 K). So, do I need to
> > perform the npt and nvt equilibration again at 353.1 K first and then the
> > final production run ?? Will it be okay to change the temp only in the
> > production run file alone and continue the simulation ? Please respond
> >
> >
> >
> > Regards
> > -------
> > Bharat
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>
>
> --
> Rajat Desikan (Ph.D Scholar)
> Prof. K. Ganapathy Ayappa's Lab (no 13),
> Dept. of Chemical Engineering,
> Indian Institute of Science, Bangalore
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