Files::TARGETS: Difference between revisions
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| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | name of the set. The name is mandatory for reference sets otherwise it is optional. | ||
|- | |||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Topology and FF parameters'' | |||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| topology | | topology* | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | input topology in the [[Files::STOP|STOP]] format | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| | | final_topology | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | optimized FF parameters will be saved as topology in the [[Files::STOP|STOP]] format | ||
|- | |||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Probe mode'' | |||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| probesize | | probesize | ||
| 0 | | 0 | ||
| [[Control key types|integer]] | | [[Control key types|integer]] | ||
| | | number of atoms in a vdW probe. The probe must be at the end of the structure. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| unique_probe_types | | unique_probe_types | ||
| Line 78: | Line 82: | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | | ||
|- | |||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Reference setup'' | |||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| isreference | | isreference | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | set the set as a reference. In the reference mode, the set can contain only one point. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| references | | references | ||
| | | | ||
| [[Control key types|list]] | | [[Control key types|list]] | ||
| | | names of sets, which are references for this set. This option is mutually exclusive with ''isreference' and 'shift2zero'. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |||
| shift2zero | |||
| off | |||
| [[Control key types|logical]] | |||
| make TRG energies relative to the global minima. This option is mutually exclusive with ''isreference' and 'reference'. | |||
|- | |||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Points'' | |||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| optgeo | | optgeo | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | optimize geometry at each optimization step | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| keepoptgeo | | keepoptgeo | ||
| | | | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | keep optimized geometries for the next optimization step | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| savegeo | | savegeo | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | save geometries of all points at the end of each [[Files::FFOPT|{FFOPT}]] group | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| wmode | | wmode | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| | | weight mode. Supported modes: auto and ire2 | ||
|} | |} | ||
Revision as of 18:48, 4 March 2019
Navigation: Documentation / Files / Control files / {TARGETS}
The {TARGETS} group is employed by the ffoptimize program for definition of training data. The group can obtain one [setup] section and several [set] sections. The [setup] section is processed first and it alters default values for keys in the [set] sections with the same name.
[setup]
| Key | Default value | Type | Description |
| optgeo | off | logical | |
| optprogress | off | logical | |
| keepoptgeo | off | logical | |
| savegeo | off | logical | |
| savepath | "points" | string | |
| nofreqs | off | logical | |
| comb_rules | off | logical |
[set]
| Key | Default value | Type | Description |
| name | string | name of the set. The name is mandatory for reference sets otherwise it is optional. | |
| Topology and FF parameters | |||
| topology* | string | input topology in the STOP format | |
| final_topology | string | optimized FF parameters will be saved as topology in the STOP format | |
| Probe mode | |||
| probesize | 0 | integer | number of atoms in a vdW probe. The probe must be at the end of the structure. |
| unique_probe_types | off | logical | |
| Reference setup | |||
| isreference | off | logical | set the set as a reference. In the reference mode, the set can contain only one point. |
| references | list | names of sets, which are references for this set. This option is mutually exclusive with isreference' and 'shift2zero'. | |
| shift2zero | off | logical | make TRG energies relative to the global minima. This option is mutually exclusive with isreference' and 'reference'. |
| Points | |||
| optgeo | off | logical | optimize geometry at each optimization step |
| keepoptgeo | logical | keep optimized geometries for the next optimization step | |
| savegeo | off | logical | save geometries of all points at the end of each {FFOPT} group |
| wmode | string | weight mode. Supported modes: auto and ire2 | |