Project Aten - Documentation

1.7

Full Manual (PDF)

1.6

1.5

Beta

Full Manual (PDF)

Examples (for 1.6a)

Multi-page HTML

Misc

TODO

Angle Functional Forms

Angle Functional Forms
Prev	Chapter 8. Forcefields and Typing	Next

Angle Functional Forms

Table 8.18. Angle Functional Forms

Name	Keyword	NParams (Req)	Form	Param	Default
Ignore	ignore	0 (0)
Harmonic	harmonic	2 (2)	U ij = k 2 ( θ - θ 0 ) 2	k
Harmonic	harmonic	2 (2)	U ij = k 2 ( θ - θ 0 ) 2	θ0
Cosine	cos	4 (3)	U ijk = k ( 1 + s cos ( n θ - θ o ) )	k
				n
				θ0
				s	1.0
Double Cosine	cos2	4 (4)	U ijk = k ( C 0 + C 1 cos ( θ ) + C 2 cos ( 2 θ ) )	k
				C0
				C1
				C2
Harmonic Cosine	harmcos	2 (2)	U ij = k 2 ( cos ( θ ) - cos ( θ 0 ) 2	k
Harmonic Cosine	harmcos	2 (2)	U ij = k 2 ( cos ( θ ) - cos ( θ 0 ) 2	θ0
Constraint (1-3 Bond)	bondconstraint	2 (2)	U ij = k 2 ( r - r 0 ) 2	k
Constraint (1-3 Bond)	bondconstraint	2 (2)	U ij = k 2 ( r - r 0 ) 2	r0

Prev	Up	Next
Bond Functional Forms	Home	Torsion Functional Forms