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28 Appendix XI: Script Commands
page 297/321
EVALUATOR <initstring>
ligandes = [true | false]. Determines whether the internal electro static
energy of the ligand should be included.
internalhbond = [true | false]. Determines whether internal hydrogen
bonds in the ligand are allowed.
torsion = first, mean, all. Determines how torsion terms are evaluated (if
several torsion angles are available for a bond).
sp2sp2bond = [true | false]. Determines if sp2-sp2 bonds should be taken
into account.
eintra = [true | false]. Determines whether ligand self-interaction energy
should be taken into account.
skiptorsionterm = [true | false]. Determines whether ligand torsions are
taken into account.
hbond90 = [true|false]. Determines whether hydrogen bonding
directionality should be taken into account. Notice: The hbond90 option is
not available for the grid evaluator or for the PLANTS scoring functions.
The following parameters are available to PLANTS Score and PLANTS Score
[Grid]:
ignorehtors = [true | false] toggles whether or not hydrogens should be
included when calculating the Tripos torsion potential.
Originalplants = [true | false] toggles between original Plants setup (using
PLANTS specific binding penalty terms and ignoring entries with 'dummy'
Tripos atom types in Tripos torsion potential) and MVD implementation of
PLANTS score (using another binding penalty term and including 'dummy'
Tripos atom types in Tripos torsion potential). See Appendix II:PLANTS
Scoring Function for details about the different binding penalty terms available
for the PLANTS scoring function.
The gridresolution option is only available to grid-based evaluators:
gridresolution = [double]. Sets the grid spacing, where the grid resolution is
specified in Ångstrom.
The SoftenPotential option is only available for the MolDock Score [Grid]:
SoftenPotential=[true|false]. Default is 'false'
Allows you to soften the potential during docking (adjust the treshold and
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