c CCLRC
Section 5.1
Table 5.10: Dihedral Angle Potentials
key
potential type
Variables (1-3,6-7)
functional form
cos
Cosine
A
m
U () = A [1 + cos(m - )]
harm
Harmonic
k
0
U () =
k
2
( -
0
)
2
hcos
Harmonic cosine
k
0
U () =
k
2
(cos() - cos(
0
))
2
cos3
Triple cosine
A
1
A
2
A
3
U () =
1
2
{A
1
(1 + cos()) +
A
2
(1 - cos(2)) +
A
3
(1 + cos(3))}
ryck
A
U () = A {a + b cos() + c cos
2
() +
d cos
3
() + e cos
4
() + f cos
5
()}
rbf
Fluorinated Ryckaert-
A
U () = A {a + b cos() + c cos
2
() +
d cos
3
() + e cos
4
() + f cos
5
()) +
g exp(-h( - )
2
))}
opls
OPLS torsion
A
0
A
1
A
2
U () = A
0
+
1
2
{A
1
(1 + cos( -
0
)) +
A
3
0
A
2
(1 - cos(2( -
0
))) +
A
3
(1 + cos(4( -
0
)))}
is the i-j-k-l dihedral angle
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