Fix bugs in TT damping function and add GNN intramolecular interaction module #7
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KuangYu
commented
Mar 3, 2022
KuangYu
commented
- Fix a bug in TT damping function (in pairwise.py)
- Add a comprehensive example for ADMP water force field (water_fullpol), testing API using a full polarizable model + TT damped dispersion
- Add the GNN module, and demonstrate a training process in example "sgnn"
1. A water model with both polarizable O and polarizable H, compare the results with MPID references (water_fullpol) 2. Training and testing examples for sGNN model
Add a complete example (water_fullpol), which tests the openmm api with a full polarizable + c6/c8/c10 dispersion model, and compare with MPID.
WangXinyan940
referenced
this pull request
in Roy-Kid/DMFF
Mar 20, 2022
Merge pull request #5 from WangXinyan940/devel
KuangYu
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that referenced
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Apr 13, 2022
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