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bead-spring-flow

Signac-Flow repo for simulating bead-spring coarse-grained polymer systems.

cmeutils

cmeutils-feedstock

A conda-smithy repository for cmeutils.

constrained-random-walk

Python script to generate unconfined or confined random walks in the presence of walls

containers

Containerized software stacks for the Computational Materials Science Lab

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

entangled

Some GSD and Hoomd tools to study the primitive path mesh and entanglements in dense polymer systems.

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

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

flowermd-feedstock

A conda-smithy repository for flowermd.

forcefields

foyer

A package for atom-typing as well as applying and disseminating forcefields

fresnel

Publication quality path tracing in real time.

freud

Powerful, efficient particle trajectory analysis in scientific Python.

getting-started

gixstapose

An interactive structure viewer alongside its simulated diffraction pattern

gmso

Flexible storage of chemical topology for molecular simulation

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.

hoomd-examples

HOOMD-blue example scripts.

mbuild

A hierarchical, component based molecule builder

mbuild-examples

mBuild examples

mbuild-feedstock

A conda-smithy repository for mbuild.

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdtraj

An open library for the analysis of molecular dynamics trajectories

morphct

morphct-flow