RobertNachbar/ConsistentForceField

RobertNachbar`ConsistentForceField`

CFFTorsion

CFFTorsion [mol,{i,j,k,l}]
	returns the torsion angle in degrees subtended by the atoms i , j , k , and l in Molecule mol as a Quantity .

CFFTorsion [mol,{{i,j,k,l},…}]
	returns several torsion angles.

CFFTorsion [mol,{{ i 1 },j,k,{ l 1 , l 2 }}]
	returns the torsional symmetry coordinate for a 2-fold rotor.

CFFTorsion [mol,{{{ i 1 },j,k,{ l 1 , l 2 }},…}]
	returns several torsional symmetry 2-fold rotor coordinates.

CFFTorsion [mol,{{ i 1 },j,k,{ l 1 , l 2 , l 3 }}]
	returns the torsional symmetry coordinate for a 3-fold rotor.

CFFTorsion [mol,{{{ i 1 },j,k,{ l 1 , l 2 , l 3 }},…}]
	returns several torsional symmetry 3-fold rotor coordinates.

CFFTorsion [atoms]
	can be used in StepMonitor or EvaluationMonitor to return the torsion angle(s) subtended by quartets of atoms during optimization with CFFOptimizeGeometry .

Details and Options

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Examples

(5)

Basic Examples

(1)

Compute the torsion angle subtended by four atoms:

In[1]:=

mol=Molecule["CCCC"];

CFFTorsion

[mol,{1,2,3,4}]

Out[1]=

65.2969

°

Scope

(3)

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Applications

(1)

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SeeAlso

CFFDistance

▪

CFFAngle

▪

CFFTwist

▪

CFFDihedral

▪

MoleculeValue

RelatedGuides

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