4. Tutorials

• 4.1. General instructions
  • 4.1.1. CURP I/O
  • 4.1.2. File name specification in the configuration files
  • 4.1.3. Compatibility with external MD programs
  • 4.1.4. Editing Configuration files
  • 4.1.5. Getting online help
• 4.2. Atomic stress tensor analysis
  • 4.2.1. Obtaining the MD trajectory
  • 4.2.2. Stress tensor calculation
  • 4.2.3. Analysis of stress tensor
• 4.3. Energy flow analysis
  • 4.3.1. Preparing trajectories
  • 4.3.2. Calculating irEF
  • 4.3.3. Calculating irEC
  • 4.3.4. Drawing the EEN(Energy Exchange Network)