https://github.com/qcxms/qcxms
Quantum mechanic mass spectrometry calculation program
https://github.com/qcxms/qcxms
computational-chemistry computational-mass-spectrometry mass-spectrometry molecular-dynamics
Last synced: 4 months ago
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Quantum mechanic mass spectrometry calculation program
- Host: GitHub
- URL: https://github.com/qcxms/qcxms
- Owner: qcxms
- License: lgpl-3.0
- Created: 2021-05-20T15:40:57.000Z (about 5 years ago)
- Default Branch: main
- Last Pushed: 2025-08-01T08:35:29.000Z (11 months ago)
- Last Synced: 2025-10-21T19:48:59.151Z (8 months ago)
- Topics: computational-chemistry, computational-mass-spectrometry, mass-spectrometry, molecular-dynamics
- Language: Fortran
- Homepage: https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html
- Size: 594 KB
- Stars: 47
- Watchers: 5
- Forks: 25
- Open Issues: 13
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: COPYING
Awesome Lists containing this project
README
# QCxMS
[](https://github.com/grimme-lab/xtb/blob/main/COPYING)
[](https://github.com/qcxms/QCxMS/releases/latest)
[](https://doi.org/10.1002/anie.201300158) [](https://doi.org/10.1021/acsomega.9b02011)
This is the download repository for the QCxMS program.
**Installation**
### Binary
Statically linked binaries (Intel Compiler 21.3.0) can be found at the [latest release page](https://github.com/qcxms/QCxMS/releases/latest).
Untar the zipped archive:
```bash
tar -xvzf QCxMS.vX.X.tar.xz
```
The following files are being extracted: `qcxms` `pqcxms` `q-batch` `getres` `.XTBPARAM` `EXAMPLE`
Place the executables into your ``$HOME/bin/`` directory or path. Place the `.XTBPARAM` folder and `.mass_raw.arg` file into your `$HOME` directory (these files can appear to be hidden).
### Conda
[](https://anaconda.org/conda-forge/qcxms)
Installing `qcxms` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with:
```
conda config --add channels conda-forge
```
Once the `conda-forge` channel has been enabled, `qcxms` can be installed with:
```
conda install qcxms
```
It is possible to list all of the versions of `qcxms` available on your platform with:
```
conda search qcxms --channel conda-forge
```
### Meson
Using [meson](https://mesonbuild.com/) as build system requires you to install a fairly new version like 0.57.2 or newer.
To use the default backend of meson you have to install [ninja](https://ninja-build.org/) version 1.10 or newer.
```bash
export FC=ifort CC=icc
meson setup build -Dfortran_link_args=-static
ninja -C build
```
This will build a static linked binary in the ``build`` folder. Copy the binary from ``build/qcxms`` file into a directory in your path, e.g. ``~/bin/``.
**Documentation**
A more detailed documentation on topics like input settings can be fond at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html).
Examples to test QCxMS can be found in the `EXAMPLES` folder. Here, input and coordinate files are provided for either EI or CID run modes.
**From QCEIMS to QCxMS:**
- All names have been changed from `qceims.xxx` to `qcxms.xxx`.
- The `q-batch`, `pqcxms` and `plotms` script have been updated.
- Collision induced dissociation (CID) calculations are now available. Set *cid* in the `qcxms.in` file (see
documentation)
**The tblite library for xTB calculations**
- The [tblite](https://github.com/awvwgk/tblite) library has been included into the program code. This keeps xtb up-to-date and decreases the computational time for calculations done with GFN1- and GFN2-xTB when compared to earlier versions.
**Plotting Spectra**
To evaluate the results and create a spectrum, download and use the [PlotMS](https://github.com/qcxms/PlotMS) program.
The [documentation](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms_plot.html) explains the basic
functionalities of the program.
The program provides *mass.agr*, *JCAMP-DX* and *.csv* are files that can be analyzed.
For visualization of the calculated spectra, we recommend the usage of the **xmgrace** program.
### Updates
Versions PlotMS v.6.0 and higher now provide **exact masses**.
Experimental files in `.csv` format can now be read and plotted against the computed spectra.
The `.mass_raw.agr` file was moved to the [PlotMS](https://github.com/qcxms/PlotMS) repository.