CalcAtom

CalcAtom - calculate missing atom coordinates

CalcAtom name

Calculate coordinates of atoms that were missing in the input file (e. g. protons in PDB files of crystal structures).

The command uses the standard geometry from the residue library to calculate the coordinates of the atoms with the given name in all selected residues. If there are not enough known atoms to determine the orientation (e. g. if only the O of a water is given), the program will choose a random orientation. Atom oordinates that are known already will not be changed.

The name can contain wildcards (?, *).

EXAMPLE

CalcAtom "H*"

SelectRes, AddAtom

DATE

951110