Matt Thompson's Projects
Mars is a demo project for showing neat ideas.
matplotlib: plotting with Python
Simple tutorial demonstrating some matplotlib use cases
A hierarchical, component based molecule builder
mBuild examples
A conda-smithy repository for mbuild.
A preliminary implementation of the ONA model (Ghobadi and Jayaraman, Soft Matter, 2016, 12, 2276) on MoSDeF platform (https://mosdef.org).
A set of tutorials to introduce new users to mBuild
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
user contributed analysis modules
mdp files for GROMACS simulations
A modern, open library for the analysis of molecular dynamics trajectories
A conda-smithy repository for mdtraj.
Umbrella Website for MoSDeF
MoSDeF compatible wrapper for Cassandra Monte Carlo code
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
A collection of routines related to structure-property examination and machine learning.
A playground for applying graph convolutional networks to molecules.
Nanotube recipes for mosdef's Mbuild open-source python software.
A py.test plugin to validate Jupyter notebooks
A conda-smithy repository for nglview.
[experimental] metapackage Open Force Field software stack