Software
Computational tools developed by the group
PMC
A suite of programs for QM/MM simulations of molecules in solution. Employs fast sampling of the solvent space through first-order perturbation theory with hybrid CPU-GPU computation. Interfaces directly with Molpro.
References: Int. J. High Perform. Comput. Appl. 31, 499–516 (2017); J. Chem. Phys. 147, 244105 (2017)
QVib / QVib-Fit
Programs for calculating anharmonic frequencies and wave functions from normal mode calculations in a low-dimensional space. Based on original code from Prof. Peter Botschwina (University of Göttingen). QVib-Fit provides fitting capabilities for potential energy surfaces.
Atomdroid
A mobile viewer, builder, and molecular mechanics simulator for Android devices. Features a molecular structure database and optimized visualization for large PDB files. Useful for teaching and quick structural inspection on mobile platforms.
Reference: J. Chem. Inf. Model. 52, 1072–1078 (2012)