![]() (B ij values are used internally, and can be read from text files.) Accepts atomic displacement parameters as isotropic parameter (U iso), or anisotropic (U ij).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. Click with the Add Atom tool to define the positions of new atoms.This will keep your cuts clean and accurate and ensure tight, reliable fits between pieces.įor more information on cut offsets and how they can help you improve cut quality, see these videos on finishing passes and using offsets for perfect fitment. With offsets, you can easily cut multiple roughing passes (with a positive or negative offset) followed by a single finishing pass (with a zero offset). Note: Cuts encoded as On Line or Guide cannot be offset because those cut types do not have an 'inside' or 'outside' that Origin can recognize. Origin shows the offset visually as an offset between the design and the cut path. Tap OK on the keypad when you're ready to apply the new value. Using the keypad will allow you to precisely specify the offset. Tapping any of these will immediately apply the new offset. You'll see a variety of presets to the left of the keypad that allow quick access to common offsets. Tapping +/- allows you to toggle whether an offset goes inside or outside of your design. You can define positive offsets-those that go inside of the design-or negative ones-that go outside of the design. This is a very important tool for fine-tuning fitment between two objects, or when cutting roughing and finishing passes when cutting. Offset specifies the distance between your design and the cut path.
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