Re: [AMBER-Developers] [AMBER] Velocity file output AMBER16

From: David Case <>
Date: Sat, 18 Feb 2017 15:34:09 -0500

On Tue, Feb 14, 2017, Korey M Reid wrote:

> Thank you David for confirming how file write-out is performed. And is
> there any way to include this in the manual for future users interested
> in utilizing velocity trajectories.
> This can be a little confusing with the current write up, as can be seen
> by the first response, and in my case it results in strange values. Now
> by calculating the velocity by taking ( t-dt/2 + t+dt/2)/2 I get results
> that make better sense.

I'm glad it works....we will try to make the manual in the upcoming release
more clear about what needs to be done. I personally think there ought to be
an option (or a default) that the velocities and coordinates match, and I hope
some Amber developer will take up the challenge. (cc-ing this to the
developers' list)


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Received on Sat Feb 18 2017 - 13:00:04 PST
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