A General Multi-âobjective Force Field Optimization ... - Caltech Authors
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A General Multi-âobjective Force Field Optimization ... - Caltech Authors
A General Multi-âobjective Force Field Optimization Framework and its Application to the. Design of Reactive Force Fields for Silicon Carbide. ReaxFF force field ...
A General Multi-‐objective Force Field Optimization Framework and its Application to the Design of Reactive Force Fields for Silicon Carbide ReaxFF force field file format Andres Jaramillo-‐Botero*, Saber Naserifar and William A. Goddard III 1. GENERAL 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
Overcoordination parameter Overcoordination parameter Valency angle conjugation parameter Triple bond stabilization parameter Triple bond stabilization parameter C2-‐correction Undercoordination parameter Triple bond stabilization parameter Undercoordination parameter Undercoordination parameter Triple bond stabilization energy Lower Taper-‐radius Upper Taper-‐radius Valency undercoordination Valency angle/lone pair parameter Valency angle Valency angle parameter Double bond/angle parameter Double bond/angle parameter: overcoord Double bond/angle parameter: overcoord Torsion/BO parameter Torsion overcoordination Torsion overcoordination Conjugation vdWaals shielding Cutoff for bond order (*100) Valency angle conjugation parameter Overcoordination parameter Overcoordination parameter Valency/lone pair parameter Molecular energy Valency angle conjugation parameter
2. ATOM 1 rosigma 9 alfa 17
2 Val 10 gamma(w) 18
3 mass 11 Val(angle) 19
4 Rvdw 12 p(ovun5) 20
5 Dij 13 n.u. 21
6 gamma 14 chiEEM 22
7 ro(pi) 15 etaEEM 23
8 Val(e) 16 n.u. 24
ro(pipi) 25 p(ovun2) 33 lg1
p(lp2) 26 p(val3) 34 lg2
Heat incr. 27 n.u. 35
p(boc4) 28 Val(boc) 36
p(boc3) 29 p(val5) 37
p(boc5) 30 rijin 38
n.u. 31 Din 39
n.u. 32 alphain 40
2 De(pi) 10 p(bo3)
3 De(pipi) 11 p(bo4)
4 p(be1) 12 n.u.
5 p(bo5) 13 p(bo1)
6 13corr 14 p(bo2)
7 p(bo6) 15 n.u.
8 p(ovun1) 16 n.u.
3. Bond 1 De(sigma) 9 p(be2)
4. Off-diagonal 1 Dij
2 RvdW
3 alfa
4 ro(sigma)
5 ro(pi)
6 ro(pipi)
7 lg(cij)
5. Angle 1 Thetao,o
2 p(val1)
3 p(val2)
4 p(coa1)
5 p(val7)
6 p(pen1)
7 p(val4)
3 V3
4 p(tor1)
5 p(cot1)
6 n.u
7 n.u.
3 p(hb2)
4 p(hb3)
6. Torsion 1 V1
2 V2
7. Hydrogen bond 1 r(hb)
2 p(hb1)
Note: line 5 in atom section and column 7 in off-‐diagonal section are ONLY used if the low-‐gradient London dispersion correction is active in ReaxFF. Parameters 30, 31 and 32 in atom section are ONLY needed when inner-‐wall correction is used in ReaxFF. n.u=Not Used
