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Switch for Harmonic Restraints

If TRUE, EGO uses harmonic forces to anchor atoms at the reference position defined in the coordinate file coord.lis. The strength of the harmonic potential can be set individually for each atom (see lis-file coord.lis).

The utility program xpl2lis uses the tenth column (atom-property B-factor in X-PLOR) of a PDB file to define the harmonic constant (in kcal/mol/Å2. The EGO distribution includes the X-PLOR-script file $(HOME)/ego/utils/boundary.inp, which demonstrates how to set up harmonic restraints for a selection of atoms.

Helmut Heller