2. User Manual

• 2.1. Installation of the ACT
  • 2.1.1. Prerequisites
  • 2.1.2. Conda Environment
  • 2.1.3. Running the Installation
  • 2.1.4. Troubleshooting Installation
  • 2.1.5. Testing the ACT
• 2.2. Using the ACT
  • 2.2.1. ACT File formats
  • 2.2.2. Creating a new force field file from scratch
  • 2.2.3. Train your first force field
  • 2.2.4. Is my training hitting a wall?
  • 2.2.5. Running training using parallel processing
• 2.3. MD Simulations with Alexandria Force Fields
  • 2.3.1. Using ACT simulate
  • 2.3.2. The ACT-OpenMM interface
    • 2.3.2.1. MD simulations using OpenMM
    • 2.3.2.2. Energy Minimization using OpenMM
• 2.4. Predicting Molecular Properties
  • 2.4.1. Electrostatic Potential
  • 2.4.2. Electrostatic Moments
  • 2.4.3. Polarizability
  • 2.4.4. Normal Mode Analysis
    • 2.4.4.1. Infrared Spectra
    • 2.4.4.2. Thermochemistry
  • 2.4.5. Second Virial Coefficient