27.12 Set Weight Command Variables — WEIGHT

27.12.1 Syntax

     WEIGHT repeat(name real) [END]
     
                     { EB       }
                     { ET       }
                     { EP       }
                     { EI       }
            name ::= { ENB      }
                     { EEL      }
                     { EHB      }
                     { EC       }
                     { ENOE     }
                     { EJCP     }

27.12.2 Function

The WEIGHT command set the weight for each term in the potential energy function. The default value is 1.0 if no weights are specified. Since the code for the nonbonded and electrostatic terms are interdependent, these weights nust be the same. If not, the weight for the electostatic term will default to the weight for the nonbonded term.

EB

Changes the weight of the bond energy term.

ET

Changes the weight of the angle energy term.

EP

Changes the weight of the torsion angle energy term.

EI

Changes the weight of the improper torsion angle energy term.

ENB

Changes the weight of the van der Waals energy term.

EEL

Changes the weight of the electrostatic energy term.

EHB

Changes the weight of the hydrogen bond energy term.

EC

Changes the weight of the harmonic atom and dihedral angle constraints, see Constraints.

ENOE

Changes the weight of the Nuclear Overhauser Enhancement constraints, see NMR Constraints.

EJCP

Changes the weight of the NMR J coupling constraints, see NMR Constraints.