dspoel

ANI1x_datasets

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

cetoxa

A Computational Ecotoxicology Assay

IR-Spectra

Code and examples to compute IR spectra from normal mode analysis

MDBenchmark

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

nmr2gmxpy

Read NMR data files for proteins and generate GROMACS input files

openbabel

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

openmm

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

remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

soup

Toy-MD

Python code for learning Molecular Dynamics simulations

dspoel/Toy-MD

Python code for learning Molecular Dynamics simulations

dspoel/remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

dspoel/IR-Spectra

Code and examples to compute IR spectra from normal mode analysis

dspoel/nmr2gmxpy

Read NMR data files for proteins and generate GROMACS input files

dspoel/MDBenchmark

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

dspoel/soup

dspoel/cetoxa

A Computational Ecotoxicology Assay

dspoel/openbabel

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

dspoel/ANI1x_datasets

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

dspoel/openmm

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

dspoel/qforce

dspoel/SI

Supplementary information for papers