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Files::TARGETS: Difference between revisions

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| off
| off
| [[Control key types|logical]]
| [[Control key types|logical]]
|  
| optimize geometry at each optimization step
|- style="vertical-align: top;"
|- style="vertical-align: top;"  
| optprogress
| keepoptgeo
| off
| off
| [[Control key types|logical]]
| [[Control key types|logical]]
|  
| keep optimized geometries for the next optimization step
|- style="vertical-align: top; background-color: #f6f6f6;"
|- style="vertical-align: top; background-color: #f6f6f6;"
| keepoptgeo
| nofreqs
| off
| off
| [[Control key types|logical]]
| [[Control key types|logical]]
|  
| do not calculate TRG vibrational frequencies when a point contains TRG Hessian
|- 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 {FFOPT} group
|- style="vertical-align: top; background-color: #f6f6f6;"
|- style="vertical-align: top; background-color: #f6f6f6;"
| savepath
| savepath
| "points"
| "points"
| [[Control key types|string]]
| [[Control key types|string]]
|  
| path name for saved points
|- style="vertical-align: top;"
|- style="vertical-align: top;"
| nofreqs
| optprogress
| off
| [[Control key types|logical]]
|
|- style="vertical-align: top; background-color: #f6f6f6;"
| comb_rules
| off
| off
| [[Control key types|logical]]
| [[Control key types|logical]]
|  
| 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 and FF parameters''
| 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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| 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; background-color: #f6f6f6;"
|- 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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|- style="vertical-align: top; background-color: #f6f6f6;"
|- style="vertical-align: top; background-color: #f6f6f6;"
| keepoptgeo
| keepoptgeo
|  
| off
| [[Control key types|logical]]
| [[Control key types|logical]]
| keep optimized geometries for the next optimization step
| keep optimized geometries for the next optimization step
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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"
| [[Control key types|string]]
| 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;"
| points
|
| [[Control key types|string]]
| 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]]
| [[Control key types|string]]
| weight mode. Supported modes: auto and ire2
| 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.
|}
|}
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