Control file: Difference between revisions
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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]] | ||
Revision as of 10:57, 5 April 2016
Navigation: Documentation / Control file
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
- Specification of Collective Variables
- Specification of Paths