QCxMS with Silicon reparameterization
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.
Untar the zipped archive:
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).
Spectra Plotting
To evaluate the results and create a spectrum, download and use the PlotMS program. For visualization of the calculated spectra, we recommend the usage of the xmgrace program. Furthermore, JCAMP-DX and .csv are plotted. Versions PlotMS v.6.0 and higher now provide exact masses. The .mass_raw.agr
file was moved to the PlotMS repository.
Meson
Using meson 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 version 1.10 or newer.
export FC=ifort CC=icc
meson setup build -Dfortran_link_args=-static
ninja -C build
Copy the binary from the build/qcxms
file into a directory in your path, e.g. ~/bin/
.
Documentation
A more detailed documentation on topics like installation and input settings can be fond at read-the-docs. 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
toqcxms.xxx
. - The
q-batch
,pqcxms
andplotms
script have been updated. - Collision induced dissociation (CID) calculations are now available. Set cid in the
qcxms.in
file.
The tblite library for xTB calculations
- The 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.