htf.compute_pairwise does not handle pair types.

ur-whitelab / hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

https://hoomd-tf.readthedocs.io

MIT License

30 stars 8 forks source link

Closed mehradans92 closed 3 years ago

mehradans92 commented 3 years ago

htf.compute_pairwise doesn't allow the user to choose the particle (bead) types in a CG system.