[ADF-LIST] output partial charges

Ole Carstensen carstensen at scm.com
Thu Jul 22 13:43:04 CEST 2021

Dear Pascal,

you can output all the geometries of an MD trajectory and all the atomic 
charges using a command line tool called xmolout.py.
Here's how it works:

1. Open an AMS command line (see 
https://www.scm.com/doc/Scripting/GettingStarted.html)
2. Assuming your results directory is called mytrajectory.results, type 
in:
    amspython $AMSHOME/scripting/standalone/reaxff-ams/xmolout.py 
--charges mytrajectory.results > charges.xyz

This will create an xyz movie file in which the atomic charges are 
written into an additional 5th column.

Best regards,
Ole Carstensen
SCM

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>Message: 1
>Date: Wed, 21 Jul 2021 17:41:07 +0200
>From: Brault Pascal <pascal.brault at univ-orleans.fr>
>To: Amsterdam Modeling Suite discussion list <adflist at scm.com>
>Subject: [ADF-LIST] output partial charges
>Message-ID: <75b08850-1344-1131-ffc4-eae8766e3a20 at univ-orleans.fr>
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>Dear all,
>When running an AMS  ReaxFF MD simulation, partical charges can be
>displayed on the screen using SCM-> Movie->Atom info -> charge -> show.
>But how to get the info in an output file as it is when using geometry
>optimization ?
>Thanks a lot for your help
>Pascal
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