David van der Spoel

Toy-MD. Python code for learning Molecular Dynamics simulations

remd-temperature-generator. Temperature generator for Replica Exchange MD simulations

IR-Spectra. Code and examples to compute IR spectra from normal mode analysis

nmr2gmxpy. Read NMR data files for proteins and generate GROMACS input files

MDBenchmark. Scripts and inputs to perform simulations of organic crystals and peptide crystals using GROMACS.

soup. TeX

openbabel. Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

cetoxa. A Computational Ecotoxicology Assay