├── .gitignore ├── CMakeLists.txt ├── FindOpenCL.cmake ├── README.md ├── openmmapi ├── include │ ├── NeuralNetworkForce.h │ ├── NeuralNetworkKernels.h │ └── internal │ │ ├── NeuralNetworkForceImpl.h │ │ └── windowsExportNN.h └── src │ ├── NeuralNetworkForce.cpp │ └── NeuralNetworkForceImpl.cpp ├── platforms ├── cuda │ ├── CMakeLists.txt │ ├── EncodeCUDAFiles.cmake │ ├── include │ │ └── CudaNeuralNetworkKernelFactory.h │ ├── src │ │ ├── CudaNeuralNetworkKernelFactory.cpp │ │ ├── CudaNeuralNetworkKernelSources.cpp.in │ │ ├── CudaNeuralNetworkKernelSources.h.in │ │ ├── CudaNeuralNetworkKernels.cpp │ │ ├── CudaNeuralNetworkKernels.h │ │ └── kernels │ │ │ └── neuralNetworkForce.cu │ └── tests │ │ ├── CMakeLists.txt │ │ └── TestCudaNeuralNetworkForce.cpp ├── opencl │ ├── CMakeLists.txt │ ├── EncodeCLFiles.cmake │ ├── include │ │ └── OpenCLNeuralNetworkKernelFactory.h │ ├── src │ │ ├── OpenCLNeuralNetworkKernelFactory.cpp │ │ ├── OpenCLNeuralNetworkKernelSources.cpp.in │ │ ├── OpenCLNeuralNetworkKernelSources.h.in │ │ ├── OpenCLNeuralNetworkKernels.cpp │ │ ├── OpenCLNeuralNetworkKernels.h │ │ ├── cl.hpp │ │ └── kernels │ │ │ └── neuralNetworkForce.cl │ └── tests │ │ ├── CMakeLists.txt │ │ └── TestOpenCLNeuralNetworkForce.cpp └── reference │ ├── CMakeLists.txt │ ├── include │ └── ReferenceNeuralNetworkKernelFactory.h │ ├── src │ ├── ReferenceNeuralNetworkKernelFactory.cpp │ ├── ReferenceNeuralNetworkKernels.cpp │ └── ReferenceNeuralNetworkKernels.h │ └── tests │ ├── CMakeLists.txt │ └── TestReferenceNeuralNetworkForce.cpp ├── python ├── CMakeLists.txt ├── openmmnn.i ├── setup.py └── tests │ └── TestNeuralNetworkForce.py ├── serialization ├── include │ └── NeuralNetworkForceProxy.h ├── src │ ├── NeuralNetworkForceProxy.cpp │ └── NeuralNetworkSerializationProxyRegistration.cpp └── tests │ ├── CMakeLists.txt │ └── TestSerializeNeuralNetworkForce.cpp └── tests ├── central.pb └── periodic.pb /.gitignore: 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