Simulate a 3D electrostatic potential map from a PDB in pyTorch
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ttsim3d
Simulate a 3D electrostatic potential map from a PDB in pyTorch
Install via source using
pip install -e .
And for development and testing use
pip install -e ".[dev,test]"
To run, adjust the input parameters in the file run_ttsim3d.py and run using
python run_ttsim3d.py
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