qp.manager.create.find_heavy

qp.manager.create.find_heavy()

Find heavy (non-hydrogen) atom indices for geometry optimization constraints.

Reads the XYZ file in the current directory and identifies all atoms that are not hydrogen. These atoms are typically frozen during partial geometry optimizations to relax only the hydrogen positions.

Returns:

TeraChem constraint block specifying which atoms to freeze, formatted using compress_sequence().

Return type:

str

Raises:

StopIteration – If no XYZ file is found in the current directory.