qcxms
This Galaxy tool is based on the quantum chemical code QCxMS for calculating mass spectra using Born-Oppenheimer Molecular Dynamics. This version supports only Electron Ionization and uses the GFN2-xTB and GFN1-xTB quantum chemistry methods for the simulations. The mass spectrum is generated in three steps: neutral run, production run, and result extraction.
Topics
Details
- License:
- LGPL-3.0
- Maturity:
- Emerging
- Cost:
- Free of charge
- Tool Type:
- command-line tool
- Programming Languages:
- Fortran
- Added:
- 9/12/2024
- Last Updated:
- 9/12/2024
Operations
Data Inputs & Outputs
Spectrum calculation
Outputs
Documentation
Downloads
- Tool wrapper (Galaxy)Version: v.5.2.1https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms
Links
Repository
https://github.com/qcxms/QCxMSService
https://usegalaxy.eu/root?tool_id=toolshed.g2.bx.psu.edu/repos/recetox/qcxms_neutral_run/qcxms_neutral_run/5.2.1+galaxy4(Link to QCxMS neutral run tool)
Service
https://usegalaxy.eu/root?tool_id=toolshed.g2.bx.psu.edu/repos/recetox/qcxms_production_run/qcxms_production_run/5.2.1+galaxy3(Link to QCxMS production run tool)
Service
https://usegalaxy.eu/root?tool_id=toolshed.g2.bx.psu.edu/repos/recetox/qcxms_getres/qcxms_getres/5.2.1+galaxy2(Link to QCxMS get results tool)
Related Tools
xtb_molecular_optimization
Relation: uses