@<TRIPOS>SEARCH_OPTIONS
Each data record associated with this RTI consists of a single data line (use \ as the continuation character), containing the options and any distance map or coordinate map definitions used in the most recent SEARCH SETUP session executed with this molecule.
Format:
version ref_conformation angles \
energies energymax energycharges \
vdwfactor hybondfac vdw14fac distdims \
[distout distin [constraint_name supercn] \
[{atom1 atom2 mindist maxdist grid}]] \
coordims [coorout coorin [constraint_name] \
[{atom accuracy}]]
- version (integer) = an internal code indicating the SYBYL version number.
- ref_conformation (integer) = zeroed (0) or current (1) torsion angles used.
- angles (integer) = conformational data is recorded (1) or suppressed (0).
- energies (integer) = energies are calculated (1) or not (0).
- energymax (real) = the maximum relative energy value to retain.
- energycharges (integer) = electrostatics are included (1) or not (0).
- vdwfactor (real) = the general vdw factor to be applied.
- hybondfac (real) = the additional vdw factor to be applied to hydrogen bonded atoms.
- vdw14fac (real) = the vdw factor to be applied to atoms 1-4 to each other.
- distdims (integer) = the number of distance map dimensions.
- distout (integer) = output distance map is to be created (1) or not (0).
- distin (integer) = distance map is used to constrain (1) or not (0).
- constraint_name (string) = the name of the constraint distance map.
- supercn (integer) = constraining distance map is superconstraining (1) or not (0)
- For each distance map dimension:
- atom1 (integer) = the ID number for the first atom in this dimension.
- atom2 (integer) = the ID number for the second atom in this dimension.
- mindist (real) = the minimum desired distance between the two atoms.
- maxdist (real) = the maximum desired distance between the two atoms.
- grid (real) = the grid size for this dimension.
- coordims (integer) = the number of coordinate map dimensions.
- coorout (integer) = output coordinate map is to be created (1) or not (0).
- coorin (integer) = coordinate map is used to constrain (1) or not (0).
- constraint_name (string) = the name of the constraint coordinate map.
- For each coordinate map dimension:
- atom (integer) = the ID number for the atom in this dimension.
- accuracy (real) = the accuracy with which to match coordinates for this dimension.
Example:
0 0 1 1 1.000000e+02 1 9.000000e-01 6.500000e-01 8.700000 \
e-01 2 1 0 16 20 0.000000e+00 1.000000e+03 2.000000 \
e-01 17 20 0.000000e+00 1.000000e+03 2.000000e-01 0
This is a sample entry from a search where energies were calculated with electrostatics, retaining those conformers within a 100 kcal/mole window of the minimum conformation; angles recorded; a zeroed reference conformation was used; and a two dimensional distance map was created; but no coordinate maps were involved.
