[ADF-LIST] output partial charges

Brault Pascal pascal.brault at univ-orleans.fr
Thu Jul 22 17:45:26 CEST 2021

Dear Ole
Great !!!
Thanks a lot for your help.
Kind regards
Pascal

Pascal Brault
Directeur de recherche CNRS
GREMI UMR 7344 CNRS Université d'Orléans
+33 2 38 41 71 25
https://www.univ-orleans.fr/gremi/pascal-brault

Le 22/07/2021 à 13:43, Ole Carstensen a écrit :
> 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 
> <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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