{ constraints-interaction-statement } END
is invoked from the main level of X-PLOR.
constraints-interaction-statement:==
INTEraction=selection selection
[ { weight-statement } ]
specifies the two selected sets of atoms. The double selection
is active until a new
CONStraints constraints-interaction-statement statement
is issued. The default double selection is a single
double selection involving all atoms of the molecular structure.
weight-statement:==
VWEIghts {*energy-term* real } END
applies the
weight(real) to the specified energy term for
computing (default : all terms having zero VWEIghts;
i.e., no perturbation analysis is being done). This
Hamiltonian does not contribute to the forces, but it can be
used for purposes of analysis.
WEIGhts {*energy-term* real } END
applies the
weight (real) to the specified energy term for
the Hamiltonian
(default: all active terms having unit WEIGhts).