RobertNachbar/ConsistentForceField

RobertNachbar`ConsistentForceField`

$CFFAuxiliaryPatterns

$CFFAuxiliaryPatterns
	is an auxiliary association of SMARTS patterns that define the substructures for unpublished diagonal terms (stretch, bend, etc.) of the force field and their corresponding symbolic parameters. Off-diagonal terms are defined as combinations of the diagonal terms.

Details and Options



Examples

(1)

Basic Examples

(1)

These are the stretch patterns and their symbolic parameters:

In[1]:=

$CFFAuxiliaryPatterns

["Stretch"]//Column@*Normal

Out[1]=

[CX4H4]-[H]{



r

,



0,r

}

[c]:[c]{



A

,



0,A

}

[c]-[CX4]{



T

,



0,T

}

[c]-[H]



l

,



0,l



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