calcraven Goto Github PK

atools

atype

cecam-mosdef-workshop

Materials for the MoSDeF workshop at CECAM

cybercamp

Rapid overview of molecular simulation

diamond_lab_fiber_shooting

Qudi used for fiber shooting experiment

forcefield-utilities

MISC Utilities for MOSDEF Forcefields conversion

foyer

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

gmso

Flexible storage of chemical topology for molecular simulation

gmso_plotly_visualization

Take any General Molecular Simulation Object (GMSO) and create an interactive visualization.

gmso_showcase

Interactive demo/tutorial of current GMSO features and design decisions.

hello-world

ligpargen

mbuild

A hierarchical, component based molecule builder

mbuild-cookiecutter

Cookiecutter for mBuild recipes

mbuild-feedstock

A conda-smithy repository for mbuild.

mbuild_silica_np

Build a spherical nanoparticle with tethered chains

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mo_health_covid_tracking

Data and code for creating daily COVID-19 metrics for Missouri

mosdef-dihedral-fit

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

mosdef-gomc

MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC

mosdef-hub.github.io

Umbrella Website for MoSDeF

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

mosdef-workshop

Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022

mosdef_tutorials

A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

oplsaa_mods

Take an OPLSAA forcefield and apply it to an mbuild molecule to check which molecules are having issues

pynauty

Isomorphism testing and automorphisms of graphs

reproducibility_study-1

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

surface_coatings

mBuild recipe to create different surface coating structure.