Control file: Difference between revisions
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**** [[ABF:Controls | ABF Method Setup]] | **** [[ABF:Controls | ABF Method Setup]] | ||
**** [[ABP:Controls | ABP Method Setup]] | **** [[ABP:Controls | ABP Method Setup]] | ||
**** [[ | **** [[CST:Controls | Constrained Dynamics Setup]] | ||
**** [[RST:Controls | Restrained Dynamics Setup]] | **** [[RST:Controls | Restrained Dynamics Setup]] | ||
**** [[MTD:Controls | Metadynamics Setup]] | **** [[MTD:Controls | Metadynamics Setup]] | ||
**** [[STM:Controls | String Method Setup]] | **** [[STM:Controls | String Method Setup]] | ||
**** [[MON:Controls | CV Monitoring Setup]] | **** [[MON:Controls | CV Monitoring Setup]] | ||
**** [[ | **** [[MTA:Controls | Metric Tensor Analysis Setup]] | ||
** Specification of Collective Variables | ** Specification of Collective Variables | ||
*** [[Collective Variables]] | *** [[Collective Variables]] | ||
| Line 23: | Line 23: | ||
**** [[ABF:Collective variables | ABF CV Specification]] | **** [[ABF:Collective variables | ABF CV Specification]] | ||
**** [[ABP:Collective variables | ABP CV Specification]] | **** [[ABP:Collective variables | ABP CV Specification]] | ||
**** [[ | **** [[CST:Constraints | Constraints]] | ||
**** [[RST:Restraints | Restraints]] | **** [[RST:Restraints | Restraints]] | ||
**** [[MTD:Collective variables | Metadynamics CV Specification]] | **** [[MTD:Collective variables | Metadynamics CV Specification]] | ||
**** [[STM:Collective variables | String Method CV Specification]] | **** [[STM:Collective variables | String Method CV Specification]] | ||
**** [[MON:Collective variables | Monitored CV Specification]] | **** [[MON:Collective variables | Monitored CV Specification]] | ||
**** [[ | **** [[MTA:Collective variables | Metric Tensor Analysis CV Specification]] | ||
** Specification of Paths | ** Specification of Paths | ||
*** [[Paths]] | *** [[Paths]] | ||
*** Method Specific Setup | *** Method Specific Setup | ||
**** [[PDRV:Paths | Path Driving]] | **** [[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