ForceField Manual

The forcefield AMS engine implements classical force fields.

• (PDF) ForceField Manual

Table of Contents:

• Introduction
  • Available force fields
  • ForceField-GUI
  • What’s new in ForceField 2021
  • What’s new in ForceField 2020
  • Force field setup for AMS applications
  • Classical force fields
• Atom typing behavior
  • UFF
  • Other forcefields
• Input via the AMS system block
  • ForceField input example
  • Antechamber integration
• ForceField Engine Options
  • Common options
  • Non UFF options
  • UFF options
• Examples
  • Example: single point for aspirin with UFF
  • Example: partial charges and total charge
  • Example: load partial charges from another engine
  • Example: load atom types from a previous run
  • Example: using amber or tripos
  • Example: calculate some simple properties for water
  • Example: single point for ammonia with TRIPOS
• Required citations
  • External programs and libraries
• Parameter files
  • UFF parameters
  • AMBER parameters
• Potential shapes
• Periodic ForceField
• References
• Keywords
  • Links to manual entries
  • Summary of all keywords