MTD:Controls

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The behaviour of the metadynamics is controlled by the setup provided in the [mtd] and eventually [mtd-walker] sections. Both sections belong to the {PMFLIB} group.

[mtd]

Key	Default value	Type	Description
fmode	0	integer	The mode of metadynamics: 0 - the method is disabled 1 - the method is enabled If the method is enabled then at least one collective variable must be provided in the {MTD} group. The collective variable specification is described in MTD:Collective variables.
fsample	500	integer	Every fsample MD steps, the actual information about collective variable values will be printed to the metadynamics output file. The name of the output file is provided in the [files] section.
fextout	0	integer
frestart	off	logical	Disable/Enable restarting the metadynamics simulation from the previous run. The name of the restart file is provided in the [files] section. If the restart is enabled but no restart file exists only warning is raised.
fbuffersize	1000	integer
fmetastep	0	integer
fheight	0	real

The optional section [mtd-walker] provides information about the access to the Metadynamics multiple walkers server. This MWA extension is described in details in MTD:Multiple walkers approach.

[mtd-walker]

Key	Default value	Type	Description
fserverkey		string	The name of file with a server key. The server key contains information about the server name, the port number and the server password. The file is generated by the mtd-server utility, when the MWA server is started. This option is mutually exclusive with the fserver and fpassword options.
fserver		string	The access to the MWA server in the format: mtd://server_name[:port]. The server_name is the DNS name of the server and the port is the number of port on which the server is listenning. This option is mutually exclusive with the fserverkey key, which has precedence. It means that both fserver and fpassword options are not processed if the fserverkey is provided.
fpassword		string	The password to access the MWA server. This option is mutually exclusive with the fserverkey key, which has precedence. It means that both fserver and fpassword options are not processed if the fserverkey is provided.