justingilmer Goto Github PK

lipids

My CG lipids

livecomsjournal.github.io

GitHub Pages site for the Living Journal of Computational Molecular Science

mbuild

A hierarchical, component based molecule builder

mbuild-cookiecutter

Cookiecutter for mBuild recipes

mbuild-fcc

Sample barebones python project that creates a discoverable mBuild plugin.

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-hub.github.io

Umbrella Website for MoSDeF

mosdef-openff-interop

A Plugin interoperability between openff and mosdef world

mosdef-workflows

mosdef_tutorials

Tutorials to demonstrate use of the MoSDeF toolkit

mosdef_workshop

mtools

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)

notebook_tutorials

A home for the Jupyter notebook tutorials created by and for our lab

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

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

packmol

Packmol

packmol-feedstock

A conda-smithy repository for packmol.

parmed

Parameter/topology editor and molecular simulator

physical-validation

Physical validation of molecular simulations

ptc2ug.github.io

r10e-ds-py

Reproducible Data Science in Python (SciPy 2019 Tutorial)

random_forest_tg

Random forest models for predicting the coefficient of friction and adhesion for systems of two contacting functionalized monolayers.

reproducibility_study

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

resume