[AMBER] Using Steered MD in NPT vs NVT vs NVE

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From: Ramdhan,Peter A via AMBER <amber.ambermd.org>
Date: Wed, 16 Oct 2024 17:49:21 +0000

Hi all,

I am currently running a steered MD and needed some advice on what type of simulation to run. Based on examples in tutorials or scripts from others on the mailing list, it seems that most SMD runs are either NVT or NVE. Is this common practice? Is NPT not recommended?

Sincerely,

Peter Ramdhan, PharmD

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Received on Wed Oct 16 2024 - 11:00:03 PDT