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]] | ||
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| 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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| [[Control key types|string]] | | [[Control key types|string]] | ||
| file name of stream with points optionally followed by | | 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;" | |||
| 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]] | |||
| file name with final structures of points saved at the end of each [[Files::FFOPT|{FFOPT}]] group as multi-xyz stream. | |||
|} | |} | ||