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all_gaff_chloroform

antefoyer

Antechamber plugin to foyer and support for the GAFF forcefield

aqueous-electrolytes

calculator

Calculator class to showcase git development

cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

clandp

Force field for ionic liquids.

crypto-prices

dotfiles

droplet-builder

mBuild recipe for building droplets on surfaces

fbref_epl

A scrape of player and team data from FBref

fomms_integrate

forcefield_template

A template repo for disseminating force fields with foyer

foyer

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

foyer-cookiecutter

A Cookiecutter template for foyer force fields

gh-action-pypi-publish

GitHub Action for publishing pre-built distribution packages to PyPI (from `dist/` dir) [guide: https://packaging.python.org/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/]

gmso

Flexible storage of chemical topology for molecular simulation

gmso-examples

Demonstrating GMSO as a backend for preparing molecular simulation

il_solvent_local

IL-solvent simulation setup

lammps

Public development project of the LAMMPS MD software package

mbuild

A hierarchical, component based molecule builder

mbuild-cookiecutter

Cookiecutter for mBuild recipes

mbuild-examples

mBuild examples

mbuild-feedstock

A conda-smithy repository for mbuild.

mbuild-tutorials

A collection of Jupyter notebooks designed to show off the functionality of mBuild

mbuild_bulk_water

mbuild_ona

A preliminary implementation of the ONA model (Ghobadi and Jayaraman, Soft Matter, 2016, 12, 2276) on MoSDeF platform (https://mosdef.org).

mc_examples

Examples of MoSDeF Cassandra

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

mosdef-workflows

mosdef_cassandra-1

MoSDeF compatible wrapper for Cassandra Monte Carlo code