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DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Aryanpour, van Duin and Kubicki, J Phys Chem A, 114, 6298-6307 (2010) COMMENT Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-55.1978 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
0.7903 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000
11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000
-1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000
-16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000
0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000
3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673
0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000
2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505
0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000
3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494
0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000
4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749
1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637
1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000
2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000
3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000
37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338
3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392
2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077
1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096
1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777
3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783
1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000
2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562
1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056
1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088
4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576
2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050
2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365
2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166
4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716
2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000
2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672
1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000
3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314
3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948
4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000
2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000
3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730
3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051
2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752
29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000
2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000
3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000
1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000
1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000
2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000
2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000
1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000
2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000
3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000
3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000
3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000
1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000
1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000
2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000
1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -3.5800 1.4500 19.5000
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