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atom-openmm

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

chemoinformatics-tutos

Compilation of chemoinformatics and machine learning techniques

cybercamp

Rapid overview of molecular simulation

forcefield-utilities

MISC Utilities for MOSDEF Forcefields conversion

foyer

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

gaff-foyer

gmso

Flexible storage of chemical topology for molecular simulation

gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

gomc_examples

This repository contains example files for GOMC project.

ibm_courses

IBM_courses

il-opls-ff

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

lammps-lbm-psm

mbuild

A hierarchical, component based molecule builder

medical-quantum-machine-learning

The leading Medical quantum machine learning Code and R&D public repository.

mosdef-dihedral-fit

MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software

mosdef-dihedral-fit-feedstock

A conda-smithy repository for mosdef-dihedral-fit.

mosdef-gomc

A hierarchical, component based molecule builder

mosdef-gomc-feedstock

A conda-smithy repository for mosdef-gomc.

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

mosdef_tutorials

Repository to house Jupyter notebooks demonstrating operations with MoSDeF.

openchemlib-hyperspace

substructure search in large combinatorial spaces using openchemlib

openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.

pore-builder

mBuild recipe for building slit-pores.

publications

Workflows used in various publications

py-mcmd

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

pycharmm-workshop

pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.

rdeditor

Simple RDKit molecule editor GUI using PySide

reproducibility_study

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

smartfield

staged-recipes

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