Software
PMC - Perturbative QM/MM Monte Carlo package
 | A suite of programs developed by Jonas Feldt for the QM/MM simulation of molecules in solution. The procedure is based on a fast sampling of the solvent space through first-order perturbation theory, making use of hybrid architectures (overlapped CPU and GPU computation). PMC runs with an interface to the Molpro program package. Download/Manual PMC@Bitbucket References Int. J. High Perform. Comput. Appl. 31, 499-516 (2017) J. Chem. Phys. 147, 244105 (2017) |
QVib and QVib-Fit
 | Two small programs based on original code from Prof. Peter Botschwina for the calculation of anharmonic frequencies and wave functions from normal mode calculations in low-dimensional space. The programs are maintained by Benjamin Schröder. |
Atomdroid
 | A mobile viewer, builder and molecular mechanics simulator available for all Android compatible systems (including smartphones and tablets). A database of molecular structures allows for easy construction of molecular structures. The code is optimised to allow smooth visualisation of even large PDB files. Download/Manual Atomdroid@Google Play References J. Chem. Inf. Model. 52 1072-1078 (2012) |