#atom_types	cff95

!Ver  Ref  Type    Mass      Element  Connection   Comment
!---- ---  ----  ----------  -------  -----------------------------------------

#equivalence	cff95


!		         	  Equivalences
!                 -----------------------------------------
!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
!---- ---   ----  ----     ----    -----    -------    ----

#auto_equivalence	cff95_auto

#quartic_bond	cff95

> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4

!Ver  Ref     I     J          R0         K2          K3          K4
!---- ---    ----  ----     -------    --------   ---------    --------


#quartic_angle	cff95

> Delta = Theta - Theta0
> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4

!Ver  Ref     I     J     K       Theta0         K2         K3          K4  
!---- ---    ----  ----  ----    --------     -------    --------    --------


#bond-bond	cff95

> E = K(b,b') * (R - R0) * (R' - R0')

!Ver  Ref     I     J     K       K(b,b')
!---- ---    ----  ----  ----     -------


#bond-angle	cff95

> E = K * (R - R0) * (Theta - Theta0)

!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
!---- ---    ----  ----  ----     ---------- -----------


#torsion_3	cff95

> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }

!Ver  Ref     I     J     K     L           V1     Phi0        V2     Phi0        V3     Phi0
!---- ---    ----  ----  ----  ----      -------  ------    -------  ------    -------  ------


#angle-angle-torsion_1	cff95

>  E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
!---- ---    ----  ----  ----  ----    --------------

#end_bond-torsion_3	cff95

> E = (R - R0) * SUM { V(n) * cos[n*phi] }

!                                                      LEFT                                   RIGHT
!			                 -------------------------------         -------------------------------
!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------

#middle_bond-torsion_3	cff95

> E = (R - R0) * 
>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }

!Ver  Ref     I     J     K     L	   F(1)        F(2)        F(3)
!---- ---    ----  ----  ----  ----     --------     -------     -------

#angle-torsion_3	cff95

> E = (Theta - Theta0) * 
>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) } 

!                                                      LEFT                                   RIGHT 
!                                        -------------------------------         -------------------------------
!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3) 
!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     ------- 

#wilson_out_of_plane	cff95

> E = K * (Chi - Chi0)^2

!Ver  Ref     I     J     K     L           K      Chi0
!---- ---    ----  ----  ----  ----      -------   ----

#angle-angle	cff95

> E = K * (Theta - Theta0) * (Theta' - Theta0')

!                   J'    I'    K'
!Ver  Ref     I     J     K                 K
!---- ---    ----  ----  ----  ----      -------

#bond-bond_1_3	cff95

> E = K(b,b') * (R - R0) * (R' - R0') 

!Ver  Ref     I     J     I'    J'         K
!---- ---    ----  ----  ----  ----      ------- 

#nonbond(9-6)	cff95

> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
> where    r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
>
>        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
>                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]

@combination sixth-power
@type r-eps

!Ver  Ref     I          r          eps 
!---- ---    ----    ---------   ---------

#bond_increments	cff95

!Ver  Ref     I     J       DeltaIJ     DeltaJI
!---- ---    ----  ----     -------     -------

#end
