![]() Accepts coordinates as decimals or fractions, with automatic syntax checking.Formula input can be used (e.g., "T1" with Al 0.75 Si 0.25), without requiring use of duplicate mono-atomic sites (e.g., one "T1" with Al 0.75 second overlapping "T1" with Si 0.25). Unlimited numbers of chemical occupants per site - e.g., to allow for subsitutional disorder.Build any crystal structure, using the Crystal Editor: spacegroup, unit cell parameters plus asymmetric unit.Calculates vibrational modes, including frequencies and simulated infra-red spectrum, plus interative visualizations of vibrations in the Vibrations Explorer.Provides energy output, available in graphical form during the course of the refinement cycle, and later, via a menu command.(Parameterised potentials calibrated using DFT, for greater accuracy.) Uses the best-available MM3 potentials, falling back onto UFF (Universal Force Field) where necessary.Hybrid least-squares cycle added to provide greater precision in the closing stages of refinement.Monte Carlo technique allows relaxation of structures far from equilibrium - e.g., crude, hand-drawn structures with excessive bond lengths and distorted bond angles!.Smart selection of potentials, based on bonding environment: requires no additional user input.Force field approach, using parameterised potentials (MM3 where possible, otherwise UFF).Provides energy minimization for new H positions, leaving the remainder of the molecule unchanged - hence ideal for adding H atoms to an "X-Ray Structure". Option to relax a selected group of atoms, independently of the rest of the structure: ideal for working with extended, macro-molecular structures.Use the Relax Molecule command to optimize your molecule, via a sophisticated Monte-Carlo algorithm that takes into account the existing bonding, and auto-identifies carbon hydridisation.Selection menu provides commands to duplicate, detach, move or edit any group of selected atoms. ![]() Atom Picker palette lets you change the atom type associate with the Add Atom tool. ![]() Shift-click to simultaneously add an atom and a bond.
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