!CLAYFF forcefield

#atom_types	cvff

!Ver  Ref  Type    Mass      Element  Connections   Comment

!---- ---  ----  ----------  -------  -----------------------------------------

 1.0   1    st     28.08550    Si          4  

 1.0   1    ao     26.98154    Al          6     

 1.0   1    at     26.98154    Al          4   

 1.0   1   mgo     24.30500    Mg          6   

 1.0   1   cao     40.08000    Ca          6

 1.0   1   feo     55.84700    Fe          6

 1.0   1   lio     6.941000    Li          6

 1.0   1    ob    15.99940      O          2

 1.0   1  obss     15.99940     O          3   

 1.0   1  obts     15.99940     O          2   

 1.0   1  obos     15.99940     O          2   

 1.0   1   ohs     15.99940     O          2   

 1.0   1    oh     15.99940     O          2

 1.0   1   oh-     15.99940     O          1

 1.0   1    o*     15.99940     O          2

 1.0   1    ho     1.007970     H          1   

 1.0   1    h*     1.007970     H          1

 1.0   1    Na     22.99000    Na          0

 1.0   1     K     39.10        K          0 

 1.0   1    Cs     132.9100    Cs          0

 1.0   1    Ca     40.07980    Ca          0

 1.0   1    Ba     137.3300    Ba          0 

 1.0   1    Mg      24.3050    Mg          0

 1.0   1    Sr      87.6200    Sr          0

 1.0   1    Pb     207.2000    Pb          0

 1.0   1    Cl     35.45300    Cl          0

#equivalence	cvff 

> Equivalence table for any variant of cvff 

!		         	  Equivalences

!                 -----------------------------------------

!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP

!---- ---   ----  ----     ----    -----    -------    ----

 1.0   1    h     h        h        h        h         h   

#auto_equivalence	cvff_auto

!		         	  Equivalences

!                 -----------------------------------------                       

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

!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom

!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 

 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_

#hbond_definition	cvff 

#morse_bond	cvff 

> E = D * (1 - exp(-ALPHA*(R - R0)))^2

!Ver  Ref     I     J          R0         D           ALPHA

!---- ---    ----  ----     -------    --------      -------

 2.3  23     no    o-        1.2178    140.2486      2.0000

#quadratic_bond	cvff 

> E = K2 * (R - R0)^2

!Ver  Ref     I     J          R0         K2    

!---- ---    ----  ----     -------    -------- 

 2.1  28      oh   ho        1.0000    553.9350

 2.1  28     ohs   ho        1.0000    553.9350

#quadratic_angle	cvff 

> E = K2 * (Theta - Theta0)^2

!Ver  Ref     I     J     K       Theta0         K2        

!---- ---    ----  ----  ----    --------     -------

 2.3  23     cp    cp    c'      120.0000     34.6799

#torsion_1      cvff_auto

> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]

!Ver  Ref     I     J      K      L           Kphi        n           Phi0

!---- ---    ----  ----   ----   ----      -------      ------     -------

 2.0  18     *     c_     n3n_   *          0.0500        3         0.

#out_of_plane	cvff_auto

> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]

!Ver  Ref     I     J     K     L           Kchi        n           Chi0

!---- ---    ----  ----  ----  ----      -------      ------     -------

 2.0  18     *     c'_   *      *        10.0000        2       180.0000

#nonbond(12-6)	cvff 

@type A-B

@combination geometric

> E = Aij/r^12 - Bij/r^6

> where  Aij = sqrt( Ai * Aj )

>        Bij = sqrt( Bi * Bj )

!Ver  Ref     I           A             B 

!---- ---    ----    -----------   -----------

 1.0   1    st           12.3645       0.00954

 1.0   1    ao          196.1446       0.03230

 1.0   1    at           12.3645       0.00954

 1.0   1   mgo         1636.3265       0.07688

 1.0   1   cao         17814.73	       0.5987 

 1.0   1   feo           702.54	       0.0504

 1.0   1   lio           112.01	       0.0201

 1.0   1    ob       629358.0000     625.50000

 1.0   1  obss      629358.0000     625.50000

 1.0   1  obts      629358.0000     625.50000

 1.0   1  obos      629358.0000     625.50000

 1.0   1   ohs      629358.0000     625.50000

 1.0   1    oh      629358.0000     625.50000

 1.0   1   oh-      629358.0000     625.50000

 1.0   1    o*      629358.0000     625.50000

 1.0   1    ho        0.00000001       0.00000

 1.0   1    h*        0.00000001       0.00000

 1.0   1    Na       14763.1719      87.65132

 1.0   1    K        754506.86       549.37

 1.0   1    Cs       3998193.96	    1264.63

 1.0   1    Ca      125966.6068     224.46969

 1.0   1    Ba      1799606.56	    582.25

 1.0   1    Mg      1369.00	     69.22

 1.0   1    Sr      1185860.37	    688.73

 1.0   1    Pb      861150.71	    638.08

 1.0   1    Cl      21081006.97     2905.31

#bond_increments        cvff

!Ver  Ref     I     J       DeltaIJ     DeltaJI

!---- ---    ----  ----     -------     -------

 2.3  23     no    o-        0.1684     -0.1684