Mercurial > repos > recetox > qcxms_getres

view test-data/TMP.1_qcxms_in.txt @ 4:0109f244d25a draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 384b9f232ce56d35cc16cbf0e499c5e1be683933
author recetox
date Tue, 15 Apr 2025 12:33:23 +0000
parents 89b026d67e9f
children
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            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6
            tstep 0.5
            etemp 5000