Project Aten - Documentation

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VDW Functional Forms

VDW Functional Forms
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VDW Functional Forms

Table 8.16. VDW Functional Forms

Name	Keyword	NParams (Req)	Form	Param	Default	Combination Rule
Lennard-Jones 12-6	lj	3 (2)	U ij = 4 ϵ ( ( σ r ) 12 - n σ r 6 )	ϵ		Geometric
				σ		Arithmetic
				n	1.0	Arithmetic
Lennard-Jones 12-6 (Geometric rules)	ljgeom	3 (2)	U ij = 4 ϵ ( ( σ r ) 12 - n σ r 6 )	ϵ		Geometric
				σ		Geometric
				n	1.0	Arithmetic
Inverse Power	inversepower	3 (2)	U ij = ϵ ( r r ij ) n	ϵ		Geometric
				r		Arithmetic
				n	1.0	Arithmetic
Lennard-Jones AB	ljab	2	U ij = A r 12 - B r 6	A		Geometric
Lennard-Jones AB	ljab	2	U ij = A r 12 - B r 6	B		Geometric
Buckingham exp6	buck	3 (3)	U ij = A ( - r ij B ) - C r ij 6	A		Geometric
				B		Geometric
				C		Geometric
Morse	morse	3 (3)	U ij = E 0 ( ( 1 - exp ( - k ( r ij - r 0 ) ) ) 2 - 1 )	k		Geometric
				r0		Arithmetic
				E0		Geometric

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