Johannes Gorges
@jogorges.bsky.social
PhD student | computational chemist @GrimmeLab @ @UniBonn
(he/him)
(he/him)
Single negatively charged ions can already be calculated. Simply use the command line flag "-chrg -1". There is just no publication of this mode yet.
September 18, 2025 at 11:59 AM
Single negatively charged ions can already be calculated. Simply use the command line flag "-chrg -1". There is just no publication of this mode yet.
Try v1.2 with the new CID mode: github.com/grimme-lab/QCxMS2
GitHub - grimme-lab/QCxMS2: Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration - grimme-lab/QCxMS2
github.com
September 8, 2025 at 9:10 AM
Try v1.2 with the new CID mode: github.com/grimme-lab/QCxMS2
Unfortunately, we do not have TeraChem, which is as far as I know necessary for CIDMD. The approach is also very expensive because it is based on MD simulations (similar to QCxMS). However, CIDMD showed impressive results on the test set in their publication for CID spectra.
March 7, 2025 at 11:06 PM
Unfortunately, we do not have TeraChem, which is as far as I know necessary for CIDMD. The approach is also very expensive because it is based on MD simulations (similar to QCxMS). However, CIDMD showed impressive results on the test set in their publication for CID spectra.