Mercurial > repos > recetox > qcxms_getres

diff test-data/TMP.1_qcxms_in.txt @ 0:ef51824f6d04 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:44 +0000
parents
children 89b026d67e9f
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/TMP.1_qcxms_in.txt	Fri Mar 08 10:55:44 2024 +0000
@@ -0,0 +1,7 @@
+
+            xtb2
+            ntraj  2
+            tmax  20.0 
+            tinit  500.0 
+            ieeatm  0.6
+        
\ No newline at end of file