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Utility Commands

Utilities to convert between file types or expand from a space group into P1.

Command Purpose
Biotype Print out a lookup table from PDB atom names to force field atom types.
Cart2Frac Convert Cartesian coordinates to fractional coordinates.
Frac2Cart Convert fractional coordinates to Cartesian coordinates.
MoveIntoUnitCell Move the center of mass of each molecule into the unit cell.
SaveAsP1 Generate a P1 unit cell from an asymmetric unit.
SaveAsPDB Convert input XYZ file to PDB format.
SaveAsXYZ Convert input PDB file to XYZ format.