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David van der Spoel's Projects

ani1x_datasets icon ani1x_datasets

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

cetoxa icon cetoxa

A Computational Ecotoxicology Assay

ir-spectra icon ir-spectra

Code and examples to compute IR spectra from normal mode analysis

mdbenchmark icon mdbenchmark

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

nmr2gmxpy icon nmr2gmxpy

Read NMR data files for proteins and generate GROMACS input files

openbabel icon openbabel

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

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

si icon si

Supplementary information for papers

toy-md icon toy-md

Python code for learning Molecular Dynamics simulations

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