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Repository qcxms_neutral_run
Name: qcxms_neutral_run
Owner: recetox
Synopsis: QCxMS neutral run tool from the QCxMS package
"QCxMS is a quantum chemical (QC) based program that enables users to calculate mass spectra (MS) using Born-Oppenheimer Molecular Dynamics (MD).
 It is the successor of the QCEIMS program, in which the EI part is exchanged to x (x=EI, CID) to account for the greater general applicability of the program.
 The program was originally developed to calculate Electron Ionization (EI) mass spectra, 
 in which a (typically 70 eV) electron beam is focused on a molecule in order to create an open-shell radical ion (uneven number of valence electrons).
 This process not only ionizes the molecule, but simultaneously increases the internal energy of the species, which in turn leads to bond breaking, 
 fragmentation, rearrangement, etc of the ion."
Content homepage: https://github.com/grimme-lab/QCxMS
Development repository: https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms
Link to this repository: https://toolshed.g2.bx.psu.edu/view/recetox/qcxms_neutral_run/33b7a99b6de3
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/qcxms_neutral_run
Type: unrestricted
Revision: 5:33b7a99b6de3
This revision can be installed: True
Times cloned / installed: 211

Contents of this repository

Valid tools - click the name to preview the tool and use the pop-up menu to inspect all metadata
Name Description Version Minimum Galaxy Version
required as first step to prepare for the production runs 5.2.1+galaxy5 22.09

Categories
Computational chemistry - Tools for use in computational chemistry
Molecular Dynamics - Tools for studying the physical movements of atoms and molecules