Softcore LJ - Githubissues

TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support

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Softcore LJ #168

Closed zhi-wang closed 3 years ago

zhi-wang commented 3 years ago

This pull request adds:

Softcore in the LJ kernels (OpenACC and CUDA)
Softcore in the special 1-4 LJ kernels (OpenACC and CUDA)
Separate code paths for the combined LJ+PartialCharge when mutants are used.