Files::TARGETS
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 | |