Library check

library check

Parameters

(none)

Description

This command checks the current residue library for inconsistencies. This command is also called implicitly when reading a residue library file with the read lib command.

The following problems are reported:

• Duplicate residue names
• Duplicate dihedral angle names
• Duplicate atom names
• Dihedral angles that affect preceding dihedral angles

The latter error occurs if the order of the dihedral angles and/or atoms within a residue is incorrect. To be compatible with the tree structure of dihedral angles, the dihedral angles and the atoms must be ordered according to two rules:

 1. A change of a dihedral angle must not affect the
    positions of the first, second, third, or forth
    atom in any preceding dihedral angle definition.
 2. The set of atoms whose positions will be affected
    by a change of a dihedral angle consists of all
    atoms following the third atom in the dihedral
    angle definition up to the fifth (last) atom in
    the dihedral angle definition in the library, or
    the end of the main chain for backbone dihedral
    angles.