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Bond Functional Forms

Bond Functional Forms
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Bond Functional Forms

Table 8.17. Bond Functional Forms

Name	Keyword	NParams (Req)	Form	Param	Default
Ignore	ignore	0 (0)
Constraint	constraint	2 (2)	U ij = k 2 ( r - r 0 ) 2	k
Constraint	constraint	2 (2)	U ij = k 2 ( r - r 0 ) 2	r0
Harmonic	harmonic	2 (2)	U ij = k 2 ( r - r 0 ) 2	k
Harmonic	harmonic	2 (2)	U ij = k 2 ( r - r 0 ) 2	r0
Morse	morse	3 (3)	U ij = E 0 ( ( 1 - exp ( - k ( r ij - r 0 ) ) ) 2 - 1 )	k
				r0
				E0
Morse (Alternative)	morse2	3 (3)	U ij = E 0 ( ( exp ( - k ( r ij - r 0 ) ) - 1 ) 2 )	k
				r0
				E0

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