CalCraven's repositories
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.
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.