Mercurial > repos > recetox > qcxms_getres

comparison test-data/TMP.1_qcxms_in.txt @ 3:89b026d67e9f draft default tip

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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 06:17:37 +0000
parents ef51824f6d04
children
comparison
equal deleted inserted replaced
2:53dce0e49af7 3:89b026d67e9f
2 xtb2 2 xtb2
3 ntraj 2 3 ntraj 2
4 tmax 20.0 4 tmax 20.0
5 tinit 500.0 5 tinit 500.0
6 ieeatm 0.6 6 ieeatm 0.6
7 tstep 0.5
8 etemp 5000
7 9