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Optimize Geometry
Will perform a geometry optimization using molecular mechanics.
Four Force Fields are available: Ghemical, MMFF94, MMFF94s, and UFF. See Tutorials:Force_fields for more on force fields.
MMFF94 is the default.
The Force Field can be changed by going to Extensions - Molecular Mechanics - Setup Force Field ...
Molecular Mechanics
Setup Force Field...
Select Force Field for Molecular Mechanics calculations. Four Force Fields are available: Ghemical, MMFF94, MMFF94s, and UFF. See Tutorials:Force_fields for more on force fields.
MMFF94 is the default.
Calculate Energy
Conformer Search...
Perform an automated conformer search. For results go to View Menu - Properties - Conformer Properties...
Reports only staggered conformations, not eclipsed conformers.
Does not calculate conformers for rings.
Constraints...
Set constraints. Available types of constraint: Ignore Atom, Fix Atom, Fix Atom X, Fix Atom Y, Fix Atom Z, Distance, Angle, Torsion Angle.
Use the Display Settings for Label to get the atom indices to select atoms.
Ignore Selection
Fix Selected Atoms
GAMESS
