Endeavour Features: Molecular Structures

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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.

However, with the current version of Endeavour (1.3), 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. Unfortunately, this is a rather complex problem which may not have been solved before Endeavour 2.0.

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