Re: [AMBER] constant pH md

From: Daniel Roe <>
Date: Tue, 16 Jan 2018 09:44:08 -0500

On Mon, Jan 15, 2018 at 9:33 PM, Jason Swails <> wrote:
> Of course, you can check this pretty easily by printing a velocity
> trajectory and computing the temperature of *just* the solvent for each
> snapshot. The temperature should come out to close to 300 (subject to

FYI the 'temperature' command of cpptraj can compute temperature based
on velocity information.


Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Tue Jan 16 2018 - 07:00:03 PST
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