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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).
Xplor-NIH 2024-09-13