3. Tutorials

• 3.1. General instructions
  • 3.1.1. CURP I/O
  • 3.1.2. File name specification in the configuration files
  • 3.1.3. Compatibility with external MD programs
  • 3.1.4. Editing Configuration files
  • 3.1.5. Getting online help
• 3.2. Atomic stress tensor analysis
  • 3.2.1. Obtaining the MD trajectory
  • 3.2.2. Stress tensor calculation
  • 3.2.3. Analysis of stress tensor
• 3.3. Energy flow analysis
  • 3.3.1. Preparing trajectories
  • 3.3.2. Calculating interresidue energy flow
  • 3.3.3. Calculating G
• 3.4. Heat current analysis
  • 3.4.1. Preparing trajectories
  • 3.4.2. Calculating interresidue heat current
  • 3.4.3. Calculating the time-integral of interresidue heat current