molecular-simulations
There are 9 repositories under molecular-simulations topic.
Acellera/htmd
HTMD: Programming Environment for Molecular Discovery
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
Quantum-Accelerators/raspa_ase
ASE calculator for RASPA2
Ajax23/PoreMS
Pore generator for molecular simulations.
xinmengbcr/MolTopolParser
A lightweight package to parse and process molecular simulation files
rk-lindsey/al_driver
AI-driven framework for automated ChIMES model development
rangsimanketkaew/algo-sim-mol-book
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
sivadasetty/dMap_JAX
Diffusions maps using JAX