Mercurial > repos > recetox > qcxms_production_run

view test-data/TMP.1_qcxms_in.txt @ 2:b566b27247f7 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:31 +0000
parents
children 356f7916ac07
line wrap: on
line source


            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6