Re: [AMBER] About NEB calculation in NPT ensemble

From: Carlos Simmerling <>
Date: Wed, 10 Nov 2010 11:08:00 -0500

the example is NVT due to the use of simulated annealing to optimize the
path. If you use NPT, you need to keep temperatures low enough to keep the
solvent from boiling.

On Wed, Nov 10, 2010 at 11:06 AM, Buddhadev Maiti <>wrote:

> Dear Amber Users,
> I took a look at the NEB tutorial (explicit solvent calculation) in amber
> website. It is done basically in the NVT ensemble. I was wondering if there
> is any problem if I try to run the NEB calculation in the NPT ensemble. Also
> I would like to have some advice on a suitable choice of pressure and
> pressure coupling. Does anyone have any experience on that ?
> Any suggestion will be more than welcome.
> Have a nice day,
> Thanks,
> Maiti
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Received on Wed Nov 10 2010 - 08:30:04 PST
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