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OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.

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dingye18/MPIDOpenMMPlugin

 
 

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This plugin implements polarizable multipole electrostatics, primarily aimed at supporting the MPID formulation of the CHARMM Drude force field. The code supports multipoles up to octopoles, as well as induced dipoles that may be either isotropic or anisotropic.

Documentation

The user manual describing usage and technical aspects of the code can be found here.

License

The code is distributed freely under the terms of the BSD 3 clause license, which can be found in the top level directory of this repository.

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OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.

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  • C++ 66.8%
  • Cuda 27.2%
  • SWIG 3.8%
  • CMake 1.3%
  • Other 0.9%