Mercurial > repos > recetox > qcxms_neutral_run

view test-data/TMP.1_qcxms_in.txt @ 4:8f465c0c3b6c 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 68505a19637f8374cc5bde7e6b9370647a064ca9
author recetox
date Thu, 25 Jul 2024 14:27:01 +0000
parents 0d9d72ef658f
children 33b7a99b6de3
line wrap: on
line source


            xtb2
            ntraj  2
            tmax  20.0 
            tinit  500.0 
            ieeatm  0.6