The molecular structure must be defined, the parameters read in, and
the distance and
dihedral restraints defined by the desired
NOE (Chapter 20) and restraints dihedral
(Section 7.2)
statements before the MMDG statement can be invoked. If rigid
groups are to be defined in the MMDG initialize statement,
the coordinates after which the groups are modeled must be
defined in the main coordinate set. The reference coordinate
set has to be defined for the pseudoatom correction and
generation of conformational distance bounds if REFErence=COORdinates
is specified.
The atom selection for the DG energy term
is fragile (Section 2.15).