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