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Endeavour Features: Molecular Structures

Endeavour Features Overview...
Previous: Space-group Determination...
Next: Simultaneous Optimization of Potential Energy...

For molecular structures, it is generally extremely helpful to include any knowledge of the molecular connectivity and/or 3D-structure of the molecule itself in the structure solution process. These data can be imported from a large variety of common molecular file formats (e.g. Cambridge CSD, Sybyl Mol2 etc.) as well as from known crystal structures.

During the structure solution process, the position and orientation of the molecules as well as user-selected torsion angles within the molecule are varied at random in order to find the correct structure solution.
You can fix molecules at certain positions and allow rotation along a reference atom.

You can treat molecules as rigid-bodies (default setting in Endeavour 1.x) or as flexible molecules (through the new advanced settings, available for users to change since version 1.5). With rigid-body molecules, there are some limitations concerning molecular structures:

  • Bond lengths within molecules cannot be varied during the structure solution process.
  • Atoms which belong to molecules must not lie on special positions of the space group.

Endeavour Features Overview...
Previous: Space-group Determination...
Next: Simultaneous Optimization of Potential Energy...