QCxMS version 5.0.3 releasedΒΆ

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.

The updated program and detailed release notes can be found here.