CalCraven's repositories
gmso
Flexible storage of chemical topology for molecular simulation
mbuild
A hierarchical, component based molecule builder
plotting_in_python
Tutorials for plotting data using Pandas, matplotlib, and plotly
MoSDeF-dihedral-fit
MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
mosdef-hub.github.io
Umbrella Website for MoSDeF
reproducibility_study-1
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
mbuild-feedstock
A conda-smithy repository for mbuild.
surface_coatings
mBuild recipe to create different surface coating structure.
mosdef_tutorials
A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
MoSDeF-GOMC
MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
forcefield-utilities
MISC Utilities for MOSDEF Forcefields conversion
CECAM-MoSDeF-Workshop
Materials for the MoSDeF workshop at CECAM
pynauty
Isomorphism testing and automorphisms of graphs
foyer
A package for atom-typing as well as applying and disseminating forcefields
diamond_lab_fiber_shooting
Qudi used for fiber shooting experiment
MoSDeF-workshop
Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022
mosdef-workflows
Sample molecular simulation workflows using a MoSDeF and community tools
gmso_showcase
Interactive demo/tutorial of current GMSO features and design decisions.
cybercamp
Rapid overview of molecular simulation
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
gmso_plotly_visualization
Take any General Molecular Simulation Object (GMSO) and create an interactive visualization.
MO_HEALTH_Covid_Tracking
Data and code for creating daily COVID-19 metrics for Missouri
OPLSAA_Mods
Take an OPLSAA forcefield and apply it to an mbuild molecule to check which molecules are having issues
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
mbuild_silica_NP
Build a spherical nanoparticle with tethered chains
mbuild-cookiecutter
Cookiecutter for mBuild recipes
mbuild_tutorials
A set of tutorials to introduce new users to mBuild