Control file

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Calculations of free energies by PMFLib are controled 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 general definition of collective variables and collective variables, constraints and restraints with aditional 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