Posts by Jeroen Koopman
- 27 August 2021
This new update of the QCxMS program is linked against the AVX2 processor extension for increased performance. CID and EI runmode changes and bugfixes are implemented. The local run-script pqcxms was re-written and now performs better for parallel calculations.
For a detailed description of all changes, check out the GitHub repository.
- 06 August 2021
This new update of the QCxMS program changes the way xtb is used inside the code. Instead of a standalone implementation of xtb version 5.8.1 in the source code, we switched to using the tblite library, which allows updates to the latest version of xtb. This, in return, leads to a significant increase in the computational speed of calculations done with the GFNn-xTB methods, while keeping the code independent from third party software.
Furthermore, the PlotMS program has been updated as well.
- 10 June 2021
Recently, we released the QCxMS program for calculating EI and CID mass spectra using molecular dynamics. The project moved to GitHub under the @qcxms namespace and will soon become an open source project, as soon as all major bugs are fixed.
In this second update, we have started to update the output information provided by the program and especially the cid module and improved the way the automated general run-type of the CID module detemines the number of collisions. This in turn leads to a greater number of collisions in the simulation than in the versions before.