torchff Documentation

A PyTorch library for implementing force field terms with custom CUDA kernels.

Contents:

• Installation
  • Requirements
  • Setting Up the Environment
  • Installing torchff
  • Verifying the Installation
• Examples
  • Harmonic Bonds
  • Harmonic Angles
  • Periodic Torsions
  • Neighbor List
  • Ewald Summation
  • Particle Mesh Ewald (PME)
• API Reference
  • torchff
• Developer Guide
  • How to develop a customized operator in PyTorch?
  • References

Indices and tables

• Index

• Module Index

• Search Page