MON:Controls

From PMFLib Wiki
Jump to navigation Jump to search

Navigation: Documentation / Methods / Collective Variable Monitoring / MON:Controls


The behaviour of the monitoring is controlled by the setup provided in the [mon] section. The section belongs to the {PMFLIB} group.

[mon]

Key Default value Type Description
fmode 0 integer The mode of the monitoring:
0 - the monitoring is disabled
1 - the monitoring is enabled
If the monitoring is enabled then at least one collective variable should be provided in the {MON} group. The collective variable specification is described in MON:Collective variables.
fsample 500 integer Every fsample MD steps, the current CV values are printed to the monitoring output file. The name of the output file is provided in the [files] section. A value of 0 disables periodic output.