Mercurial > repos > recetox > qcxms_production_run

view test-data/TMP.1_qcxms_in.txt @ 3:e97bfe7ac906 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 68505a19637f8374cc5bde7e6b9370647a064ca9
author recetox
date Thu, 25 Jul 2024 14:26:55 +0000
parents b566b27247f7
children 356f7916ac07
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            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6