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
    • ABF Method setup
    • Constrained Dynamics setup
    • Metadynamics setup
    • Restrained Dynamics setup
    • String Method setup
    • CV Monitoring setup
  • Specification of Collective Variables
    • Collective Variables
    • ABF collective variables
    • Constraints
    • Metadynamics collective variables
    • Restraints
    • String Method collective variables
    • Monitored collective variables
  • Specification of Paths
    • Paths
    • Path driving