Mercurial > repos > recetox > qcxms_neutral_run

view test-data/TMP.1_qcxms_in.txt @ 1:0d9d72ef658f draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:21 +0000
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children 33b7a99b6de3
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            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6