Control file

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Calculations of free energies by PMFLib are controlled by a setup provided in the control file. This file contains general setup of PMFLib and setup for requested PMF methods. It can also contain a general definition of collective variables and collective variables, constraints, and restraints with an additional setup for individual PMF methods.

• Control file format
• Control key types
• Mask format
• Control file organizations
  • PMFLib Group
    • General setup
    • Method Specific Setup
      • ABF Method Setup
      • ABP Method Setup
      • Constrained Dynamics Setup
      • Restrained Dynamics Setup
      • Metadynamics Setup
      • String Method Setup
      • CV Monitoring Setup
      • MTC Setup
  • Specification of Collective Variables
    • Collective Variables
    • Method Specific Setup
      • ABF CV Specification
      • ABP CV Specification
      • Constraints
      • Restraints
      • Metadynamics CV Specification
      • String Method CV Specification
      • Monitored CV Specification
      • MTC CV Specification
  • Specification of Paths
    • Paths
    • Method Specific Setup
      • Path Driving