This OpenMM plugin enables applying DeepMD-kit force field to simulation, which support
- Reference Platform [OK]
- CUDA Platform [OK]
Details of DeepMD-kit can be found here: https://github.com/deepmodeling/deepmd-kit
Users can build this project by CMake with the followed steps:
- Prepare C++ API of tensorflow and DeepMD-kit. See https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install.md#install-the-c-interface. The precision of DeepMD-kit should be selected in this step by setting CMake variable FLOAT_PREC to "high" or "low".
- Build OpenMM. See http://docs.openmm.org/latest/userguide/application.html#installing-openmm.
- Use CMake to compile this project. You should at least set OPENMM_DIR, DEEPMD_DIR, TENSORFLOW_DIR. If you use double precision deepmd-kit, DEEPMD_HIGH_PREC should be turned on.
- Use 'make', 'make install' and then 'make PythonInstall' to install the plugin as openmmdeepmd in your python environment.
TBD
Although we have prepared two implements for Reference and CUDA Platform, using CUDA Platform is still not recommended because:
- Rate determining step is DeepMD calculation (~0.1 s/step), not forcefield calculation.
- Switching CUDA contexts between OpenMM and Tensorflow would cause some unknown bug.
This is a plugin for OpenMM molecular simulation toolkit
Portions copyright (c) 2020 the Authors.
Authors: Xinyan Wang
Contributors:
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