[AMBER] About NEB calculation in NPT ensemble

From: Buddhadev Maiti <chebm.langate.gsu.edu>
Date: Wed, 10 Nov 2010 11:06:28 -0500

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,

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Received on Wed Nov 10 2010 - 08:30:03 PST
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