Computerchemie und Biochemie


PMC - Perturbative QM/MM Monte Carlo package

PMC 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.


Int. J. High Perform. Comput. Appl. 31, 499-516 (2017)
J. Chem. Phys. 147, 244105 (2017)

QVib and QVib-Fit

qvib 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 Logo 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.

Atomdroid@Google Play

J. Chem. Inf. Model. 52 1072-1078 (2012)