justinGilmer

basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.

foyer

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

gmso

Flexible storage of chemical topology for molecular simulation

mbuild

A hierarchical, component based molecule builder

mosdef_tutorials

Tutorials to demonstrate use of the MoSDeF toolkit

cybercamp

Rapid overview of molecular simulation

doom-emacs

An Emacs framework for the stubborn martian hacker

ele

A lightweight package with the periodic table of the elements

Enigmatica6

The official repository and issue-tracker for Enigmatica 6

foyer-feedstock

A conda-smithy repository for foyer.

foyer_tutorials

A set of tutorials to introduce new users to Foyer

gmso-feedstock

A conda-smithy repository for gmso.

lammps_thermo

Lightweight class to extract and manipulate thermo info from lammps log files

mbuild-cookiecutter

Cookiecutter for mBuild recipes

mbuild-feedstock

A conda-smithy repository for mbuild.

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

mdtraj

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

molbox

mosdef-openff-interop

A Plugin interoperability between openff and mosdef world

mosdef-workflows

nanoparticle_optimization

NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching

ni4ai-notebooks

This repo contains jupyter notebooks demonstrating how to access and analyze data made available through PingThings' NI4AI project (a national infrastructure for AI on the grid)

openff-interchange

A molecular system object from the Open Force Field Initiative

openforcefield

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

packmol-feedstock

A conda-smithy repository for packmol.

ParmEd

Parameter/topology editor and molecular simulator

ptc2ug.github.io

reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

resume

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks