Files::TARGETS
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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 | optimize geometry at each optimization step |
| keepoptgeo | off | logical | keep optimized geometries for the next optimization step |
| nofreqs | off | logical | do not calculate TRG vibrational frequencies when a point contains TRG Hessian |
| savegeo | off | logical | save geometries of all points at the end of each {FFOPT} group |
| savepath | "points" | string | path name for saved points |
| optprogress | off | logical | show geometry optimization progress at each FF optimization step |
| comb_rules | off | logical | apply vdw combining rules at each FF optimization step |
[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. This option is mutually exclusive with references and shift2zero. |
| 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 | off | logical | keep optimized geometries for the next optimization step |
| savegeo | off | logical | save geometries of all points at the end of each {FFOPT} group |
| nofreqs | off | logical | do not calculate TRG vibrational frequencies when a point contains TRG Hessian |
| wmode | "auto" | string | weight mode. Supported modes: auto and ire2 |
| point | string | file name of point optionally followed by its weight. Multiple number of point specifications can be provided. | |
| points | string | file name of stream with points optionally followed by its weight. Multiple number of points specifications can be provided. | |