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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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** PMFLib Group | ** PMFLib Group | ||
*** [[General setup]] | *** [[General setup]] | ||
*** [[ABF:Controls | ABF Method | *** Method Specific Setup | ||
*** [[ | **** [[ABF:Controls | ABF Method Setup]] | ||
*** [[ | **** [[ABP:Controls | ABP Method Setup]] | ||
*** [[RST:Controls | Restrained Dynamics | **** [[CST:Controls | Constrained Dynamics Setup]] | ||
*** [[STM:Controls | String Method | **** [[RST:Controls | Restrained Dynamics Setup]] | ||
*** [[MON:Controls | CV Monitoring | **** [[MTD:Controls | Metadynamics Setup]] | ||
**** [[STM:Controls | String Method Setup]] | |||
**** [[MON:Controls | CV Monitoring Setup]] | |||
**** [[MTA:Controls | Metric Tensor Analysis Setup]] | |||
** Specification of Collective Variables | ** Specification of Collective Variables | ||
*** [[Collective | *** [[Collective Variables]] | ||
*** [[ABF:Collective variables | ABF | *** Method Specific Setup | ||
*** [[ | **** [[ABF:Collective variables | ABF CV Specification]] | ||
*** [[ | **** [[ABP:Collective variables | ABP CV Specification]] | ||
*** [[ | **** [[CST:Constraints | Constraints]] | ||
*** [[STM:Collective variables | String Method | **** [[RST:Restraints | Restraints]] | ||
*** [[MON:Collective variables | Monitored | **** [[MTD:Collective variables | Metadynamics CV Specification]] | ||
**** [[STM:Collective variables | String Method CV Specification]] | |||
**** [[MON:Collective variables | Monitored CV Specification]] | |||
**** [[MTA:Collective variables | Metric Tensor Analysis CV Specification]] | |||
** Specification of Paths | ** Specification of Paths | ||
*** [[Paths]] | *** [[Paths]] | ||
*** [[PDRV:Paths | Path | *** Method Specific Setup | ||
**** [[PDRV:Paths | Path Driving]] | |||
Latest revision as of 11:11, 19 June 2026
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
- Paths
- Method Specific Setup