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Repository qcxms_production_run

Name: qcxms_production_run

Owner: recetox

Synopsis: QCxMS production run tool from the QCxMS package

Detailed description:

"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 revision: https://toolshed.g2.bx.psu.edu/view/recetox/qcxms_production_run/b566b27247f7

Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/qcxms_production_run

Type: unrestricted

Revision: 2:b566b27247f7

This revision can be installed: True

Times cloned / installed: 170