Comments (2)
Yes, this is part of what hoomd-tf is for: to use other models for computing force. You don't need to have the potential, but the forces
tensor should be shape Nx4. The final dimension contains x,y,z,E where E is assumed to be per-atom potential energy. You can just put 0s in there or nothing, it is not used. It is just there for consistency because if you get forces from hoomd-blue, the E's are populated.
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Closing this for now. Let us know if you still need help
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Related Issues (20)
- Wrap bond distances when computing molecular properties HOT 1
- Error in notebook 08. N-Body Neural Force Fields
- MDAnalysis nlists seem to be asymmetric HOT 1
- Apply molecular features to multiple molecules
- Bluehive instructions incorrect HOT 1
- Release 2.3 HOT 1
- CG Learning Model Runs Very Slowly HOT 11
- Add mapped nlist
- Documentation links are broken HOT 1
- Docs are failing HOT 5
- Port to JAX? HOT 1
- RBF only takes ints HOT 1
- CGGraph Code
- Automatic force computation for system of many particle types HOT 13
- Expand documentation of multiple-types
- Simulations using automatic forces slower than expected? HOT 2
- mapping_fxn has no access to HOOMD box HOT 5
- Move benchmarks to this (?)
- Revisit conda feedstocks for TF
- Get colab working, maybe with nlgview
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