molecular-simulations

There are 1 repository under molecular-simulations topic.

Acellera / htmd
HTMD: Programming Environment for Molecular Discovery
molecular-simulations drug-discovery automate htmd
Language:Rich Text Format 250
choderalab / openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmm molecular-dynamics alchemical-free-energy-calculations integrators free-energy-calculations molecular-simulations python mcmc markov-chain-monte-carlo replica-exchange
Language:Python 235
Marcello-Sega / pytim
a python package for the interfacial analysis of molecular simulations
simulations molecular-dynamics data-analysis mdanalysis gromacs namd charmm lammps interfaces scientific-computing willard-chandler molecular-simulations mdtraj interfacial-atoms openmm python sasa
Language:Python 76
Quantum-Accelerators / raspa_ase
ASE calculator for RASPA2
ase gcmc molecular-simulations raspa
Language:Python 5
Ajax23 / PoreMS
Pore generator for molecular simulations.
pore generator molecular-simulations molecular-dynamics functionalization gromacs
Language:Python 4
rk-lindsey / al_driver
AI-driven framework for automated ChIMES model development
chimes machine-learning-force-field molecular-simulations computtional-chemistry
Language:Python 1
rangsimanketkaew / algo-sim-mol-book
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
algorithms computational-chemistry molecular-dynamics molecular-simulations
Language:TeX
sivadasetty / dMap_JAX
Diffusions maps using JAX
diffusion-maps jax molecular-simulations nonlinear-manifold
Language:Python