energyContribution

Purpose

Syntax

energyContribution type arg1 ?arg2 ...?

The energyContribution Command Types:

Type            Arguments      Description


atom            energy         Cause Discover program to add energy to its 
                gradient       application energy sum and also add gradient
                atomList       contributions to the corresponding values for 
                               the atoms of atomList.

distance        energy         Causes Discover program to add energy to its 
                deriv          distance restraint energy sum and also increment
                atomList1      the energy gradient based on deriv and the atom 
                atomList2      lists. The atom lists are used to determine 
                               distances, and must be of equal length.

torsion         energy         Cause Discover program to add energy to its 
                deriv          torsion restraint energy sum and also increment
                atomList1      the energy gradient based on deriv and the atom 
                atomList2      lists. The atom lists are used to determine 
                atomList3      torsions, and must be of equal length.
                atomList4      

angle           energy         Cause Discover program to add energy to its 
                deriv          angle restraint energy sum and also increment
                atomList1      the energy gradient based on deriv and the atom
                atomList2      lists. The atom lists must correspond to the 
                atomList3      associated entries of angles and must be of 
                angles         equal length.

tether          energy         Cause Discover program to add energy to its
                deriv          tether restraint energy sum and also increment
                atomList       the energy gradient based on deriv and the atom
                coordList      list and coordinate list, which must be of 
                               equal lengths.

out_of_plane    energy         Cause Discover program to add energy to its
                deriv          out-of-plane restraint energy sum and also
                atomList1      increment the energy gradient based on deriv
                atomList2      and the atom lists, which must be
                atomList3      of equal lengths.
                atomList4

The energyContribution Command Arguments:

Argument        Type           Description


handle          file           BTCL file handle.
                file -binary

atomList#       file           A list of atoms produced from an atom spec.
                file -binary   
                atom
                distance
                torsion
                angle

energy          atom           A BTCL object containing an energy increment.
                distance       
                torsion
                angle

gradient        atom           A BTCL object containing an energy gradient 
                               increment.

deriv           distance       Energy derivatives with respect to distance, 
                torsion        torsion, or angle.
                angle

angles          angle          A list of angles.

Description

The energyContribution command is intended for use in a user-defined BTCL procedure that calculates energy and gradient increments for a btcl restraint.

The atom type energy contribution allows you total flexibility. The other types are more rigid, but still allow you to use your own energy function.

Example 5 in the description of the restraint command illustrates the use of the energyContribution command for the atom type.

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