molecular-simulations

There are 9 repositories under molecular-simulations topic.

Acellera/htmd
HTMD: Programming Environment for Molecular Discovery
Language:Rich Text Format258 19 70959
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python250 37 36980
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
Language:Python79 8 4434
Quantum-Accelerators/raspa_ase
ASE calculator for RASPA2
Language:Python8 1 80
Ajax23/PoreMS
Pore generator for molecular simulations.
Language:Python4 1 124
xinmengbcr/MolTopolParser
A lightweight package to parse and process molecular simulation files
Language:Python3 2 21
rk-lindsey/al_driver
AI-driven framework for automated ChIMES model development
Language:Python1 3 015
rangsimanketkaew/algo-sim-mol-book
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
Language:TeX2 0
sivadasetty/dMap_JAX
Diffusions maps using JAX
Language:Python1 1