Tinker-GPU User Manual

Contents

• Introduction
• Installation
  • Prerequisites
  • Download the Canonical Tinker
  • Build Tinker-GPU with CMake
• Tutorials
  • Common File Types
  • Command Line GUI
  • Program: analyze
  • Program: minimize
  • Program: dynamic
• Features & Methods
  • Valence Potential Functions
  • Van der Waals Potential Functions
  • Integrators and Ensembles
  • Neural Network Potential
• Electrostatics
  • Permanent Multipole
  • Induced Dipole
  • Quasi-Internal Frame
• Keywords
  • Constraints & Restraints
  • External Electric Field
  • Free Energy
  • HIPPO Force Field
  • Mathematical Algorithms
  • Molecular Dynamics and Ensembles
  • Neural Network Potential
  • Output Control
  • Parallelization
  • Valence Potentials

References

• References

Index

• Index