29 lines
911 B
Plaintext
29 lines
911 B
Plaintext
# oplsaa.ff (kJ/mol, A, deg) version 2013/12/07
|
|
|
|
ATOMS
|
|
# type m/uma q/e pot pars
|
|
# alkanes JACS 118(1996)11225, JPC 100(1996)18010
|
|
C-CF CT 12.011 -0.24 lj 3.50 0.27614
|
|
H-D HC 6.008 0.06 lj 2.50 0.12552
|
|
HD- HC 6.008 0.00 lj 2.50 0.12552
|
|
# perfluoroalkanes JPCA105:4118(2001)
|
|
CF-C CT 12.011 0.48 lj 3.50 0.27614
|
|
FD- F 18.998 0.00 lj 2.95 0.22175
|
|
F-D F 18.998 -0.12 lj 2.95 0.22175
|
|
|
|
BONDS
|
|
# i j pot re/A ka/kJmol-1
|
|
# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
|
|
HC CT harm 1.090 2845.12
|
|
# perfluoroalkanes JPCA105(2001)4118
|
|
F CT harm 1.332 3071.1
|
|
|
|
ANGLES
|
|
# i j k pot th/deg ka/kjmol-1
|
|
# alkanes JACS 118(1996)11225, JPC 100(1996)18010
|
|
HC CT HC harm 107.80 276.14
|
|
# perfluorocarbons JPCA105(2001)4118
|
|
F CT F harm 109.1 644.3
|
|
# special
|
|
HC CT F harm 0.0 0.0
|