Co Quach's repositories
colvars
Collective variables library for molecular simulation and analysis programs
gmso
Flexible storage of chemical topology for molecular simulation
mbuild-feedstock
A conda-smithy repository for mbuild.
reproducibility_study
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
foyer-feedstock
A conda-smithy repository for foyer.
gmso-feedstock
A conda-smithy repository for gmso.
pytim
a python package for the interfacial analysis of molecular simulations
gromacs
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
MoSDeF-dihedral-fit
MoSDeF-dihedral-fit: A simple software package to fit dihedrals using the MoSDeF
mosdef_tutorials
A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
mosdef-hub.github.io
Umbrella Website for MoSDeF
foyer
A package for atom-typing as well as applying and disseminating forcefields
mbuild
A hierarchical, component based molecule builder
mosdef-dihedral-fit-feedstock
A conda-smithy repository for mosdef-dihedral-fit.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
surface_coatings
mBuild recipe to create different surface coating structure.
GithubPractice
Practice
PoreBlazer
PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from the CSD MOF.
forcefield-utilities
MISC Utilities for MOSDEF Forcefields conversion
lean4
Lean 4 programming language and theorem prover
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
vmd-python
Installable VMD as a python module
CECAM-MoSDeF-Workshop
Materials for the MoSDeF workshop at CECAM
MoSDeF-GOMC
A hierarchical, component based molecule builder
HydraGNN
Distributed PyTorch implementation of multi-headed graph convolutional neural networks
forcefield-utilities-feedstock
A conda-smithy repository for forcefield-utilities.
vscodium
binary releases of VS Code without MS branding/telemetry/licensing
llama
Inference code for LLaMA models