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Mutual labels: molecular-dynamics, molecular-simulation
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mbuildA hierarchical, component based molecule builder
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tinkerTinker: Software Tools for Molecular Design
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FreudPowerful, efficient particle trajectory analysis in scientific Python.
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Mutual labels: molecular-dynamics
Plumed2Development version of plumed 2
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Mutual labels: molecular-dynamics
GromacswrapperGromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.
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Mutual labels: molecular-dynamics
YankAn open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
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fftoolTool to build force field input files for molecular simulation.
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Mutual labels: molecular-dynamics
fahbenchFolding@home GPU benchmark
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VdeVariational Autoencoder for Dimensionality Reduction of Time-Series
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LumolUniversal extensible molecular simulation engine
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ChemlabThe chemistry library you were waiting for
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Msmbuilder🏗 Statistical models for biomolecular dynamics 🏗
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Mutual labels: molecular-dynamics
awesome-molecular-dynamics😎 A curated list of awesome Molecular Dynamics libraries, tools and software.
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TorchmdEnd-To-End Molecular Dynamics (MD) Engine using PyTorch
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Mutual labels: molecular-dynamics
Hoomd BlueMolecular dynamics and Monte Carlo soft matter simulation on GPUs.
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Mutual labels: molecular-dynamics
TensormolTensorflow + Molecules = TensorMol
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Mutual labels: molecular-dynamics
Openff ToolkitThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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Mutual labels: molecular-dynamics