Re: [AMBER] cpptraj PCA error

From: Daniel Roe <>
Date: Wed, 13 Feb 2019 08:11:02 -0500


On Tue, Feb 12, 2019 at 7:27 PM Alen Ahmetovic <> wrote:
> CPPTRAJ: Trajectory Analysis. V13.24

Please, if at all possible upgrade to a more recent version of cpptraj
(AmberTools 18/GitHub). Version 13 is over 5 years old now.

> AVERAGE: [crdset average16 ]
> [crdset] is an AMBER trajectory, Parm complex_sol16.prmtop: Writing 25000

Note the output here; the 'average' command is writing the average
coordinates to a file named 'crdset'. You have an old version of
cpptraj where the 'average' command does not support the 'crdset'
keyword. You need to upgrade to use this input.

The tutorial should really indicate what version is supported by the
input. This will be corrected - thanks for bringing it to my


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Received on Wed Feb 13 2019 - 05:30:02 PST
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