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
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 and cannot be covalently bound to the rest of the structure.
unique_probe_types	off	logical	if on then ensure that the probe atom types are not part of the rest of structure (probed part of the structure).
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 their weight. Multiple number of points specifications can be provided.
final_drvene		string	file name with final energies of points saved at the end of each {FFOPT} group. The file will also contain values of associated collective variables.
final_drvxyz		string	file name with final structures of points saved at the end of each {FFOPT} group as multi-xyz stream.