Mercurial > repos > recetox > qcxms_getres

annotate 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
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
1
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
2 xtb2
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
3 ntraj 2
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
4 tmax 20.0
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
5 tinit 500.0
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
6 ieeatm 0.6
3
89b026d67e9f planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
recetox
parents: 0
diff changeset
7 tstep 0.5
89b026d67e9f planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
recetox
parents: 0
diff changeset
8 etemp 5000
0
ef51824f6d04 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
9