Chris Jones's repositories
bead-spring-flow
Signac-Flow repo for simulating bead-spring coarse-grained polymer systems.
cmeutils-feedstock
A conda-smithy repository for cmeutils.
containers
Containerized software stacks for the Computational Materials Science Lab
flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
gmso
Flexible storage of chemical topology for molecular simulation
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
flow-templates
A place to keep some minimal signac-flow templates on hand.
flowermd-feedstock
A conda-smithy repository for flowermd.
GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
grits
A toolkit for working with coarse-grain systems
grits-feedstock
A conda-smithy repository for grits.
hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
mbuild
A hierarchical, component based molecule builder
mdtraj
An open library for the analysis of molecular dynamics trajectories
mosdef_tutorials
A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
polybinder
Initialization of thermoplastic polymer systems to simulate thermal welding
polyflow
Signac flow scripts for studying polymer systems
polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
pyknotid
A Python package for analysing knots and links, in space-curves or from standard topological notations
pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
unyt
Handle, manipulate, and convert data with units in Python
validate-pps
Parameter sweep for validating polypropylene-sulfide (PPS)