STM:Controls: Difference between revisions

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__NOEDITSECTION__ __NOTOC__
__NOEDITSECTION__ __NOTOC__
The behaviour of the string method is controlled by the setup provided in the [stm] section. This section belongs to the {PMFLIB} group.
The behavior of the string method is configured in the [stm] section, which is part of the {PMFLIB} group.


==[stm]==
==[stm]==
Line 14: Line 14:
| 0
| 0
| [[Control key types|integer]]
| [[Control key types|integer]]
| The mode of the string method:<br/>0 - the method is disabled<br/> 1 - the string method is enabled<br/>If the method is enabled then at least one collective variable should be provided in the {STM} group. The collective variable specification is described in [[STM:Collective variables]].
| Defines the operation mode of the string method:<br/>0 – method disabled<br/>1 – method enabled<br/>If enabled, at least one collective variable must be specified in the {STM} group. See [[STM:Collective variables]] for details.
|- style="vertical-align: top;"
|- style="vertical-align: top;"
| fserverkey
| fserverkey
|  
|  
| [[Control key types|string]]
| [[Control key types|string]]
| The name of file with a server key. The server key contains information about the string method server name, the port number and the server password. The file is generated by the stm-server utility, when the string method server is started. This option is mutually exclusive with the fserver and fpassword options.
| Path to a file containing the server key. The key stores the server name, port number, and password. It is generated by the `stm-server` utility when the server is launched.
|- style="vertical-align: top; background-color: #f6f6f6;"
| fserver
|
| [[Control key types|string]]
| The access to the string method server in the format: stm://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. 
|- style="vertical-align: top;"
| fpassword
|
| [[Control key types|string]]
| The password to access the string method 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.
|- style="vertical-align: top; background-color: #f6f6f6;"
|- style="vertical-align: top; background-color: #f6f6f6;"
| fbeadid
| 0
| [[Control key types|integer]]
| STM bead ID. If zero, the bead ID is read from fbeadidfile.
|- style="vertical-align: top;
| fbeadidfile
| fbeadidfile
| beadid
| "beadid"
| [[Control key types|string]]
| [[Control key types|string]]
| Name of file that contains bead ID (as a single integer in the first record).
| Name of the file containing the bead ID. The file must include a single integer value on the first line.
|- style="vertical-align: top;"
|- style="vertical-align: top;"
| fsample
| fsample
| 500
| 500
| [[Control key types|integer]]
| [[Control key types|integer]]
| Every <i>fsample</i> MD steps, the actual information about collective variable values will be printed to the string method output file. The name of the output file is provided in the [[General setup|[files]]] section.
| Frequency (in MD steps) for writing the current values of the collective variables to the string method output file. The output file name is specified in the [[General setup|[files]]] section.
|- style="vertical-align: top; background-color: #f6f6f6;"
|- style="vertical-align: top; background-color: #f6f6f6;"
| ftensor
| ftensor
| 2
| 1
| [[Control key types|integer]]
| [[Control key types|integer]]
| Type of tensor used in the method. 0 - unity, 1 - as defined in J. Chem. Phys. 125, 024106, 2006, 2 - as 1 but including masses
| Type of tensor used in the method:<br/>0 – unit tensor<br/>1 – default as in J. Chem. Phys. 125, 024106 (2006)
|}
|}

Latest revision as of 10:14, 28 May 2025

Navigation: Documentation / Methods / String Method / STM:Controls

The behavior of the string method is configured in the [stm] section, which is part of the {PMFLIB} group.

[stm]

Key Default value Type Description
fmode 0 integer Defines the operation mode of the string method:
0 – method disabled
1 – method enabled
If enabled, at least one collective variable must be specified in the {STM} group. See STM:Collective variables for details.
fserverkey string Path to a file containing the server key. The key stores the server name, port number, and password. It is generated by the `stm-server` utility when the server is launched.
fbeadid 0 integer STM bead ID. If zero, the bead ID is read from fbeadidfile.
fbeadidfile "beadid" string Name of the file containing the bead ID. The file must include a single integer value on the first line.
fsample 500 integer Frequency (in MD steps) for writing the current values of the collective variables to the string method output file. The output file name is specified in the [files] section.
ftensor 1 integer Type of tensor used in the method:
0 – unit tensor
1 – default as in J. Chem. Phys. 125, 024106 (2006)
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