Syntax

CONStraints

{ < 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).