Files::TARGETS: Difference between revisions
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| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| show geometry optimization progress at each FF optimization step | | show geometry optimization progress at each FF optimization step | ||
|} | |} | ||
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| name of the set. The name is mandatory for reference sets otherwise it is optional. | | 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 | | colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Topology'' | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| topology | | topology | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| Line 76: | Line 71: | ||
| 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. | | number of atoms in a vdW probe. The probe must be at the end of the structure and cannot be covalently bound to the rest of the structure. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| unique_probe_types | | unique_probe_types | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| | | if ''on'' then ensure that the probe atom types are not part of the rest of structure (probed part of the structure). | ||
|- | |- | ||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Reference setup'' | | colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Reference setup'' | ||
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| 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. | | set the set as a reference. In the reference mode, the set can contain only one point. This option is mutually exclusive with ''references'' and ''shift2zero''. | ||
|- 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'. | | names of sets, which are references for this set. This option is mutually exclusive with ''isreference'' and ''shift2zero''. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| shift2zero | | shift2zero | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| make TRG energies relative to the global minima. This option is mutually exclusive with ''isreference' and 'reference'. | | 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'' | | colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Points'' | ||
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| save geometries of all points at the end of each [[Files::FFOPT|{FFOPT}]] group | | 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;" | ||
| nofreqs | |||
| off | |||
| [[Control key types|logical]] | |||
| do not calculate TRG vibrational frequencies when a point contains TRG Hessian | |||
|- style="vertical-align: top;" | |||
| wmode | | wmode | ||
| "auto" | | "auto" | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| weight mode. Supported modes: auto and ire2 | | weight mode. Supported modes: auto and ire2 | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |||
| point | |||
| | |||
| [[Control key types|string]] | |||
| file name of point optionally followed by its weight. Multiple number of ''point'' specifications can be provided. | |||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| | | points | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| file name of | | file name of stream with points optionally followed by their weight. Multiple number of ''points'' specifications can be provided. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| points | | final_drvene | ||
| | |||
| [[Control key types|string]] | |||
| file name with final energies of points saved at the end of each [[Files::FFOPT|{FFOPT}]] group. The file will also contain values of associated collective variables. | |||
|- style="vertical-align: top;" | |||
| final_drvxyz | |||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| file name of | | file name with final structures of points saved at the end of each [[Files::FFOPT|{FFOPT}]] group as multi-xyz stream. | ||
|} | |} | ||