STM:Controls: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 11: | Line 11: | ||
| '''Description''' | | '''Description''' | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| | | 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. | | 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 | ||
| | | | ||
| [[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. | | 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;" | ||
| | | fbeadid | ||
| | | 0 | ||
| [[Control key types| | | [[Control key types|integer]] | ||
| | | STM bead ID. If zero, the bead ID is read from fbeadidfile. | ||
|- style="vertical-align: top; | |||
| fbeadidfile | |||
| fbeadid | |||
|- style="vertical-align: top; | |||
| | |||
| | |||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| Name of the file containing the bead ID. The file must include a single integer value on the first line. | | 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 | ||
| 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. | | 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 | ||
| | | 1 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| Type of tensor used in the method:<br/>0 – unit tensor<br/>1 – | | Type of tensor used in the method:<br/>0 – unit tensor<br/>1 – default as in J. Chem. Phys. 125, 024106 (2006) | ||
|} | |} | ||
Revision as of 08:50, 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. | |
| fbeadid | 0 | integer | STM bead ID. If zero, the bead ID is read from fbeadidfile. |
| fbeadidfile | fbeadid | 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) |