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Navigation: [[Documentation]] / [[Control file]] | Navigation: [[Documentation]] / [[Control file]] | ||
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Calculations of free energies by PMFLib are | 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 file format]] | ||
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*** [[MON:Controls | CV Monitoring setup]] | *** [[MON:Controls | CV Monitoring setup]] | ||
** Specification of Collective Variables | ** Specification of Collective Variables | ||
*** [[Collective | *** [[Collective Variables]] | ||
*** [[ABF:Collective variables | ABF collective variables]] | *** [[ABF:Collective variables | ABF collective variables]] | ||
*** [[CON:Constraints | Constraints]] | *** [[CON:Constraints | Constraints]] | ||
Latest revision as of 22:33, 11 June 2018
Navigation: Documentation / Control file
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
- Specification of Collective Variables
- Specification of Paths