2015-10-31 03:46:30 +08:00
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!CLAYFF forcefield
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#atom_types cvff
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2016-05-31 21:58:37 +08:00
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!Ver Ref Type Mass Element Connections Description and charge
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2015-10-31 03:46:30 +08:00
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!---- --- ---- ---------- ------- -----------------------------------------
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2016-05-31 21:58:37 +08:00
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1.0 1 st 28.08550 Si 4 tetrahedral silicon 2.1
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1.0 1 ao 26.98154 Al 6 octahedral aluminum 1.575
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1.0 1 at 26.98154 Al 4 tetrahedral aluminum 1.575
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1.0 1 mgo 24.30500 Mg 6 octahedral magnesium 1.36
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1.0 1 mgh 24.30500 Mg 6 hydroxide magnesium 1.05
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1.0 1 cao 40.08000 Ca 6 octahedral calcium 1.36
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1.0 1 cah 40.08000 Ca 6 hydroxide calcium 1.05
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1.0 1 feo 55.84700 Fe 6 octahedral iron 1.575
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1.0 1 lio 6.941000 Li 6 octahedral lithium 0.525
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1.0 1 ob 15.99940 O 2 bridging oxygen -1.05
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1.0 1 obss 15.99940 O 3 oxygen double sub. -1.2996
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1.0 1 obts 15.99940 O 2 oxygen tet. sub. -1.1688
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1.0 1 obos 15.99940 O 2 oxygen oct. sub. -1.1808
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1.0 1 ohs 15.99940 O 2 hydroxyl O sub. -1.0808
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1.0 1 oh 15.99940 O 2 hydroxyl O -0.95
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1.0 1 oh- 15.99940 O 1 hydroxide O
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1.0 1 o* 15.99940 O 2 spc water O -0.82
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1.0 1 ho 1.007970 H 1 hydroxyl H 0.425
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1.0 1 h* 1.007970 H 1 spc water H 0.41
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1.0 1 Na 22.99000 Na 0 sodium ion 1.0
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1.0 1 K 39.10 K 0 potassium ion 1.0
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1.0 1 Cs 132.9100 Cs 0 cesium ion 1.0
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1.0 1 Ca 40.07980 Ca 0 calcium ion 2.0
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1.0 1 Ba 137.3300 Ba 0 barium ion 2.0
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1.0 1 Mg 24.3050 Mg 0 magnesium ion 2.0
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1.0 1 Sr 87.6200 Sr 0 strontium ion 2.0
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1.0 1 Pb 207.2000 Pb 0 lead ion 2.0
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1.0 1 Cl 35.45300 Cl 0 chloride ion -1.0
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2015-10-31 03:46:30 +08:00
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#equivalence cvff
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> Equivalence table for any variant of cvff
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 1 h h h h h h
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#auto_equivalence cvff_auto
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
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! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
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!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
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2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
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#hbond_definition cvff
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#morse_bond cvff
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> E = D * (1 - exp(-ALPHA*(R - R0)))^2
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!Ver Ref I J R0 D ALPHA
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!---- --- ---- ---- ------- -------- -------
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2.3 23 no o- 1.2178 140.2486 2.0000
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#quadratic_bond cvff
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> E = K2 * (R - R0)^2
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!Ver Ref I J R0 K2
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!---- --- ---- ---- ------- --------
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2016-05-31 21:58:37 +08:00
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2.1 28 o* h* 1.0000 553.9350
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2015-10-31 03:46:30 +08:00
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2.1 28 oh ho 1.0000 553.9350
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2.1 28 ohs ho 1.0000 553.9350
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#quadratic_angle cvff
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> E = K2 * (Theta - Theta0)^2
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!Ver Ref I J K Theta0 K2
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!---- --- ---- ---- ---- -------- -------
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2016-05-31 21:58:37 +08:00
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1.0 1 h* o* h* 109.4700 45.7530
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2015-10-31 03:46:30 +08:00
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#torsion_1 cvff_auto
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> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
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!Ver Ref I J K L Kphi n Phi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c_ n3n_ * 0.0500 3 0.
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#out_of_plane cvff_auto
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> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
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!Ver Ref I J K L Kchi n Chi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c'_ * * 10.0000 2 180.0000
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#nonbond(12-6) cvff
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@type A-B
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@combination geometric
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> E = Aij/r^12 - Bij/r^6
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> where Aij = sqrt( Ai * Aj )
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> Bij = sqrt( Bi * Bj )
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!Ver Ref I A B
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!---- --- ---- ----------- -----------
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1.0 1 st 12.3645 0.00954
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1.0 1 ao 196.1446 0.03230
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1.0 1 at 12.3645 0.00954
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1.0 1 mgo 1636.3265 0.07688
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2016-05-31 21:58:37 +08:00
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1.0 1 mgh 1636.3265 0.07688
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2015-10-31 03:46:30 +08:00
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1.0 1 cao 17814.73 0.5987
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2016-05-31 21:58:37 +08:00
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1.0 1 cah 17624.076 0.595
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2015-10-31 03:46:30 +08:00
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1.0 1 feo 702.54 0.0504
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1.0 1 lio 112.01 0.0201
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1.0 1 ob 629358.0000 625.50000
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1.0 1 obss 629358.0000 625.50000
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1.0 1 obts 629358.0000 625.50000
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1.0 1 obos 629358.0000 625.50000
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1.0 1 ohs 629358.0000 625.50000
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1.0 1 oh 629358.0000 625.50000
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1.0 1 oh- 629358.0000 625.50000
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1.0 1 o* 629358.0000 625.50000
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1.0 1 ho 0.00000001 0.00000
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1.0 1 h* 0.00000001 0.00000
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1.0 1 Na 14763.1719 87.65132
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1.0 1 K 754506.86 549.37
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1.0 1 Cs 3998193.96 1264.63
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1.0 1 Ca 125966.6068 224.46969
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1.0 1 Ba 1799606.56 582.25
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1.0 1 Mg 1369.00 69.22
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1.0 1 Sr 1185860.37 688.73
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1.0 1 Pb 861150.71 638.08
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1.0 1 Cl 21081006.97 2905.31
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#bond_increments cvff
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!Ver Ref I J DeltaIJ DeltaJI
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!---- --- ---- ---- ------- -------
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2.3 23 no o- 0.1684 -0.1684
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