STM:Client Controls: Difference between revisions
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Created page with "Navigation: Documentation / Methods / String Method / STM:Client / STM:Client Controls ---- __NOEDITSECTION__ __NOTOC__ The behavior of the string method is configured in the [stm] section, which is part of the {PMFLIB} group. ==[stm]== {| style="width: 100%;" | style="width: 10em;" | '''Key''' | style="width: 10em;" | '''Default value''' | style="width: 5em;" | '''Type''' | '''Description''' |- style="vertical-align: top; background-color: #f6f6f6;..." |
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__NOEDITSECTION__ __NOTOC__ | __NOEDITSECTION__ __NOTOC__ | ||
The | |||
The behaviour of the string method is configured in the [stm] section, which belongs to the {PMFLIB} group. | |||
==[stm]== | ==[stm]== | ||
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| 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. | | Defines the operation mode of the string method:<br/>0 – method disabled<br/>1 – method enabled<br/>If the method is 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 | | Path to the 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;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fbeadid | | fbeadid | ||
| 0 | | 0 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| STM bead ID. If zero, the bead ID is read from fbeadidfile. | | STM bead ID. If set to zero, the bead ID is read from the file specified by fbeadidfile. | ||
|- style="vertical-align: top; | |- style="vertical-align: top;" | ||
| fbeadidfile | | fbeadidfile | ||
| "beadid" | | "beadid" | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| Name of the file containing the bead ID. The file must | | Name of the file containing the bead ID. The file must contain a single integer value on the first line. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fsample | | fsample | ||
| 500 | | 500 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| Frequency | | 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 | |- style="vertical-align: top;" | ||
| ftensor | | ftensor | ||
| 1 | | 1 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| Type of tensor used | | Type of tensor used by the method:<br/>0 – unit tensor<br/>1 – default tensor as described in J. Chem. Phys. 125, 024106 (2006) | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |||
| fsteadylen | |||
| 20 | |||
| [[Control key types|integer]] | |||
| Length of the steady part of the initialisation and equilibration stages, expressed as a percentage. | |||
|} | |} | ||
Revision as of 18:54, 2 June 2026
Navigation: Documentation / Methods / String Method / STM:Client / STM:Client Controls
The behaviour of the string method is configured in the [stm] section, which belongs to 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 the method is enabled, at least one collective variable must be specified in the {STM} group. See STM:Collective variables for details. |
| fserverkey | string | Path to the 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 set to zero, the bead ID is read from the file specified by fbeadidfile. |
| fbeadidfile | "beadid" | string | Name of the file containing the bead ID. The file must contain 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 by the method: 0 – unit tensor 1 – default tensor as described in J. Chem. Phys. 125, 024106 (2006) |
| fsteadylen | 20 | integer | Length of the steady part of the initialisation and equilibration stages, expressed as a percentage. |