Computerchemie und Biochemie

Software

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.

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

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

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.

Download/Manual
Atomdroid@Google Play

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