HTMD: Programming Environment for Molecular Discovery
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Oct 25, 2024 - Rich Text Format
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molecular-simulations
Here are 9 public repositories matching this topic...
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
python
molecular-dynamics
openmm
molecular-simulations
mcmc
markov-chain-monte-carlo
alchemical-free-energy-calculations
free-energy-calculations
replica-exchange
integrators
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Oct 4, 2024 - Python
a python package for the interfacial analysis of molecular simulations
python
molecular-dynamics
openmm
scientific-computing
data-analysis
lammps
charmm
simulations
molecular-simulations
namd
gromacs
interfaces
mdanalysis
mdtraj
willard-chandler
interfacial-atoms
sasa
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Oct 30, 2024 - Python
Pore generator for molecular simulations.
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Oct 16, 2024 - Python
A lightweight package to parse and process molecular simulation files
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Jun 21, 2024 - Python
AI-driven framework for automated ChIMES model development
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Nov 16, 2022 - Python
Diffusions maps using JAX
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Aug 9, 2023 - Python
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
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Oct 28, 2024 - TeX
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