Re: [AMBER] constant pH md

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 16 Jan 2018 09:44:08 -0500

On Mon, Jan 15, 2018 at 9:33 PM, Jason Swails <jason.swails.gmail.com> 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.

-Dan 


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