Re: [AMBER] Unit

From: David A Case via AMBER <>
Date: Tue, 24 Jan 2023 12:21:26 -0500

On Tue, Jan 24, 2023, Dulal Mondal via AMBER wrote:

>I use the "setvelocity" command and generate a trajectory file which
>contains both position and velocity.

I don't think the setvelocity command does what you describe above --
although perhaps I'm not clear about what you mean.

Consider using the combination of ioutfm=1 and ntwv=-1: this will create a
netCDF trajectory that has both coordinate and velocity information.

Velocity units are in Amber's internal units: Angstroms per 1/20.455 ps



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Received on Tue Jan 24 2023 - 09:30:03 PST
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