STM:Controls: Difference between revisions
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(Created page with "Navigation: Documentation / Methods / String Method / STM:Controls ---- __NOEDITSECTION__ __NOTOC__ The behaviour of the string method is controlled by the set...") |
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__NOEDITSECTION__ __NOTOC__ | __NOEDITSECTION__ __NOTOC__ | ||
The | The behavior of the string method is configured in the [stm] section, which is part of the {PMFLIB} group. | ||
==[stm]== | ==[stm]== | ||
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| '''Description''' | | '''Description''' | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fmode | | '''fmode''' | ||
| 0 | | 0 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| | | 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]] | ||
| | | 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. This option is mutually exclusive with the `fserver` and `fpassword` options. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fserver | | '''fserver''' | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | Address of the string method server in the format: `stm://server_name[:port]`. The `server_name` is the DNS name of the server, and `port` is the port number it listens on. This option is ignored if `fserverkey` is provided. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| fpassword | | '''fpassword''' | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | Password for connecting to the string method server. Ignored if the `fserverkey` option is provided. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fbeadidfile | | '''fbeadidfile''' | ||
| beadid | | beadid | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| Name of file | | 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]] | ||
| | | 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 | | 2 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| Type of tensor used in the method | | Type of tensor used in the method:<br/>0 – unit tensor<br/>1 – defined as in *J. Chem. Phys.* 125, 024106 (2006)<br/>2 – as above, but includes mass weighting | ||
|} | |} | ||
Revision as of 08:36, 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. This option is mutually exclusive with the `fserver` and `fpassword` options. | |
| fserver | string | Address of the string method server in the format: `stm://server_name[:port]`. The `server_name` is the DNS name of the server, and `port` is the port number it listens on. This option is ignored if `fserverkey` is provided. | |
| fpassword | string | Password for connecting to the string method server. Ignored if the `fserverkey` option is provided. | |
| 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 | 2 | integer | Type of tensor used in the method: 0 – unit tensor 1 – defined as in *J. Chem. Phys.* 125, 024106 (2006) 2 – as above, but includes mass weighting |