Mercurial > repos > recetox > qcxms_neutral_run

view test-data/TMP.1_qcxms_in.txt @ 5:33b7a99b6de3 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
author recetox
date Thu, 17 Oct 2024 06:17:48 +0000
parents 0d9d72ef658f
children
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            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6
            tstep 0.5
            etemp 5000