AMS Manual 2018

• (PDF) AMS Manual

Table of Contents:

• General
  • Overview
  • Motivation and progress
  • Input, execution and output
• System definition
  • System geometry
  • Additional system properties
  • Restoring a system from disk
• Exploring the PES: Tasks
  • Single point calculations
  • Geometry optimization
  • Transition state search
  • PES scan
  • Molecular dynamics
• PES point properties
  • Nuclear gradients and stress tensor
  • Hessian and normal modes of vibration
  • Elastic tensor
  • Phonons
  • Numerical differentiation options
• Engines
  • Available engines
  • External programs as engines
  • Toy engines
• Technical topics
  • Input syntax
  • Double parallelism
  • Running AMS on compute clusters
  • Python interface
• Examples
  • Geometry optimization
  • Transition state search
  • PES scan
  • Molecular dynamics
  • PES point properties
• Appendices
  • Environment variables
  • Extended XYZ file format
  • Developer options
• Required citations
• References
  • External programs and libraries
• Keywords
  • Links to manual entries
  • Summary of all keywords

• Index