molecular-simulation topic
List
molecular-simulation repositories
faunus
66
Stars
33
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A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
TensorMol
270
Stars
74
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Tensorflow + Molecules = TensorMol
lumol
184
Stars
18
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Universal extensible molecular simulation engine
nwchem
469
Stars
159
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NWChem: Open Source High-Performance Computational Chemistry
torchani
434
Stars
121
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Accurate Neural Network Potential on PyTorch
Molly.jl
368
Stars
51
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Molecular simulation in Julia
moleculekit
192
Stars
36
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MoleculeKit: Your favorite molecule manipulation kit
mdanalysis
1.2k
Stars
635
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MDAnalysis is a Python library to analyze molecular dynamics simulations.
westpa
183
Stars
49
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WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
mbuild
168
Stars
79
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A hierarchical, component based molecule builder