IMP PRINT imp-print-options atom-selection imp-print-options ::= [repeat(imp-print-energy-options)] [imp-print-non-energy-options atom-selection] imp-print-non-energy-options ::= [PARAmeters] [CONVergence] [ATOMlist] [EFFEctive] [COULombic] [POTEntial] [DIPOle] imp-print-energy-options ::= ENERgy [imp-print-energy-calc] imp-print-energy-calc ::= symbol-name repeat( energy-operator symbol-name ) energy-operator ::= PLUS MINUS
See Atom Selection, for the syntax of atom-selection.
The IMP PRINT command permits the printing of values in the IMP structure. These include input parameters, as well as calculated effective parameters, and results. In addition, simple sums and differences between total energies from saved IMP results can be printed.
The PARAmeters keyword prints the setup parameters, including requested iteration limits. CONVergence prints the iteration results. ATOMlist prints the input atom parameters (coordinates, charge, and radius). EFFEctive prints the effective atom parameters (effective Born radius, Charge-charge correction, and polarizability). COULombic prints the Coulombic tensors, if they have been kept with the KEEP keyword on the IMP SETUP command line. POTEntial prints the resultant potential and field at each of the atoms. DIPOle prints the resultant induced multipoles at each of the atoms.
The ENERgy keyword with no other specification prints the total energy of the current IMP structure. The total energy of an IMP structure saved with the IMP SAVE command can be printed by specifying the symbol-name of the saved structure. Sums and differences in total energies can also be produced by including additional PLUS symbol-name and MINUS symbol-name specifications on the command line.