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Utility Commands

Command Purpose
Biotype The Biotype command prints a lookup table from PDB atom names to force field atom types.
Cart2Frac The Cart2Frac command converts Cartesian coordinates to fractional coordinates.
ChainBreaks The ChainBreaks command fixes chain breaks in a PDB file.
CIFtoXYZ The CIFtoXYZ command converts a CIF file to an XYZ file including atom types.
Fasta The Fasta command outputs a sub-sequence from a FASTA file.
Frac2Cart The Frac2Cart command converts fractional coordinates to Cartesian coordinates.
MoveIntoUnitCell The MoveIntoUnitCell command moves the center of mass of each molecule into the unit cell.
PrepareSpaceGroups The PrepareSpaceGroups command creates sub-directories for the selected space groups.
SaveAsP1 The SaveAsP1 command generates a P1 unit cell from an asymmetric unit.
SaveAsPDB The SaveAsPDB command converts and input XYZ file to PDB format.
SaveAsXYZ The SaveAsXYZ command converts an input PDB file to XYZ format.
SaveRotamers The SaveRotamers command saves out rotamers.
XYZtoQE The XYZtoQE command creates Quantum Espresso input files based on an XYZ file.