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// This is the forcefield file for the Clay Force Field (CLAYFF) |
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// |
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// Details can be found in the following article: |
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// |
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// "Molecular Models of Hydroxide, Oxyhydroxid, and Clay Phases and |
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// the Development of a General Force Field" by Randall T. Cygan, |
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// Jian-Jie Liang, and Andrey G. Kalinichev, J. Phys. Chem. B 108, |
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// pp. 1255-1266 (2004). |
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// |
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// This file defines the following atom types: |
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// |
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// h* water hydrogen |
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// ho hydroxyl hydrogen |
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// o* water oxygen |
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// oh hydroxyl oxygen |
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// ob bridging oxygen |
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// obos bridging oxygen with octahedral substitution |
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// obts bridging oxygen with tetrahedral substitution |
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// obss bridging oxygen with double substitution |
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// ohs hydroxyl oxygen with substitution |
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// st tetrahedral silicon |
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// ao octahedral aluminum |
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// at tetrahedral aluminum |
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// mgo octahedral magnesium |
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// mgh hydroxide magnesium |
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// cao octahedral calcium |
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// cah hydroxide calcium |
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// feo octahedral iron |
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// lio octahedral lithium |
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// Na aqueous sodium ion |
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// K aqueous potassium ion |
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// Cs aqueous cesium ion |
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// Ca aqueous calcium ion |
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// Ba aqueous barium ion |
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// Cl aqueous chloride ion |
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|
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begin Options |
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Name "CLAYFF" |
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vdWtype Lennard-Jones |
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DistanceMixingRule arithmetic |
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DistanceType Rmin |
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EnergyMixingRule Geometric |
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end Options |
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|
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begin BaseAtomTypes |
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//Name mass (amu) |
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H 1.0079 |
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O 15.9994 |
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Si 28.0855 |
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Al 26.981538 |
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Mg 24.3050 |
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Ca 40.078 |
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Fe 55.845 |
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Li 6.941 |
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Na 22.98977 |
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K 39.0983 |
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Cs 132.90545 |
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Ca 40.078 |
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Ba 137.327 |
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Cl 35.453 |
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end BaseAtomTypes |
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|
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begin AtomTypes |
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//Name baseatomtype |
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h* H |
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ho H |
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o* O |
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oh O |
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ob O |
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obos O |
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obts O |
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obss O |
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ohs O |
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st Si |
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ao Al |
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at Al |
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mgo Mg |
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mgh Mg |
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cao Ca |
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cah Ca |
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feo Fe |
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lio Li |
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end AtomTypes |
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|
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begin LennardJonesAtomTypes |
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//Name epsilon R0 |
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o* 0.1554 3.5532 |
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oh 0.1554 3.5532 |
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ob 0.1554 3.5532 |
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obos 0.1554 3.5532 |
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obts 0.1554 3.5532 |
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obss 0.1554 3.5532 |
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ohs 0.1554 3.5532 |
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st 1.8405e-6 3.7064 |
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ao 1.3298e-6 4.7943 |
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at 1.8405e-6 3.7064 |
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mgo 9.0298e-7 5.9090 |
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mgh 9.0298e-7 5.9090 |
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cao 5.0298e-6 6.2484 |
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cah 5.0298e-6 6.2428 |
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feo 9.0298e-6 5.5070 |
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lio 9.0298e-6 4.7257 |
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Na 0.1301 2.6378 |
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K 0.1000 3.7423 |
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Cs 0.1000 4.3002 |
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Ca 0.1000 3.2237 |
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Ba 0.0470 4.2840 |
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Cl 0.1001 4.9388 |
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end LennardJonesAtomTypes |
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|
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begin ChargeAtomTypes |
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// Name charge |
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h* 0.4100 |
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ho 0.4250 |
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o* -0.8200 |
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oh -0.9500 |
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ob -1.0500 |
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obos -1.1808 |
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obts -1.1688 |
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obss -1.2996 |
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ohs -1.0808 |
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st 2.1000 |
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ao 1.5750 |
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at 1.5750 |
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mgo 1.3600 |
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mgh 1.0500 |
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cao 1.3600 |
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cah 1.0500 |
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feo 1.5750 |
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lio 0.5250 |
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Na 1.0 |
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K 1.0 |
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Cs 1.0 |
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Ca 2.0 |
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Ba 2.0 |
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Cl -1.0 |
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end ChargeAtomTypes |
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|
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begin BondTypes |
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|
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//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
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//V_Harmonic = 0.5*Kb(b- bo)^2 |
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|
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o* h* Harmonic 1.0000 277.06745 |
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oh ho Harmonic 1.0000 277.06745 |
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ohs ho Harmonic 1.0000 277.06745 |
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|
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end BondTypes |
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|
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begin BendTypes |
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|
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//Harmonic |
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//Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta |
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//V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2 |
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//Ktheta: kcal/mole/rad**2 |
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//Theta0: degrees |
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|
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h* o* h* Harmonic 109.47 22.8848 |
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ao oh ho Harmonic 109.47 15.0 |
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ao ohs ho Harmonic 109.47 15.0 |
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at oh ho Harmonic 109.47 15.0 |
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at ohs ho Harmonic 109.47 15.0 |
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mgh oh ho Harmonic 109.47 15.0 |
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mgh ohs ho Harmonic 109.47 15.0 |
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cah oh ho Harmonic 109.47 15.0 |
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cah ohs ho Harmonic 109.47 15.0 |
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feo oh ho Harmonic 109.47 15.0 |
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feo ohs ho Harmonic 109.47 15.0 |
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lio oh ho Harmonic 109.47 15.0 |
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lio ohs ho Harmonic 109.47 15.0 |
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|
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end BendTypes |
