Molecular Dynamics topic
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
litmatter
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Coarse-Graining-Auto-encoders
awesome-python-chemistry
A curated list of Python packages related to chemistry
mdtraj
An open library for the analysis of molecular dynamics trajectories
lammps
Public development project of the LAMMPS MD software package
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
PyEMMA
🚂 Python API for Emma's Markov Model Algorithms 🚂
coronavirus
Folding@home COVID-19 efforts
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.