Conformational Space Search: CONFLEX recognizes the molecular structure automatically and identifies a ring and side-chain structures. Then CONFLEX applies three local perturbation methods to generate new conformations: Corner Flap and Edge Flip for the ring structure, Stepwise Rotation for the side chains. These all new structures are geometry optimized and store them to the database.
Crystal Structure Calculation and Search: CONFLEX can generate crystal structures automatically from a molecular structure and symmetrical operations defined by specified space groups. CONFLEX optimizes the crystal structures and search minimum energy structures exhaustively. Also, CONFLEX can rank the crystal structures according to their crystal energies or simulated powder X-ray diffraction data.
Geometry optimization and normal vibrational analysis: CONFLEX conducts a normal mode analysis after a geometry optimization automatically. At the same time, CONFLEX calculates a thermodynamic quantities like a Gibbs free energy, etc...
CONFLEX can constrain partially when geometry optimization.
Invoke External Gaussian 09/16 Program: If Gaussian program is installed to a computer with CONFLEX program, CONFLEX can invoke Gaussian to optimize and search conformers of a molecule.
With this feature, CONFLEX can handle molecule lacking force field parameter(s) and electronic states which cannot treat by the molecular force field.
Dynamic Reaction Coordinate (DRC): DRC is molecular dynamics calculation method using initial velocity vectors calculated from normal vibrational modes.
This feature is applicable to configuration changes between multiple molecules or conformation changes of a large molecule.
Host - Ligand Coordination Search: CONFLEX had the feature named Host - Ligand coordination search. This is used for specifying energetically stable configurations of complex or molecular cluster.
CD/UV/Vis Spectrum: CONFLEX can simulate CD/UV/Vis spectrum with conformers.