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ffield-CaSiOH-gulp.reax
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# ReaxFF force field
#
# Original paper:
#
# A.C.T. van Duin, S. Dasgupta, F. Lorant and W.A. Goddard III,
# J. Phys. Chem. A, 105, 9396-9409 (2001)
#
# Ca/O/H potentials:
#
# Manzano, H.; Pellenq, R. J. M.; Ulm, F.-J.; Buehler, M. J.; van Duin, A. C. T.
# Langmuir 2012, 28 (9), 4187-4197.
#
# Si/O/H potentials:
# Van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q.; Xu, X.; Goddard III, W. A.,
# J. Phys. Chem. A 2003, 107 (19), 3803-3811.
#
#
# Beggining of the Force Field
#
# Cutoffs for VDW & Coulomb terms
#
reaxFFvdwcutoff 10.0000
reaxFFqcutoff 10.0000
#
# Bond order threshold - check anglemin as this is cutof2 given in control file
#
reaxFFtol 0.0010000000 0.001
#
# Species independent parameters
#
reaxff0_bond 50.000000 9.546900
reaxff0_over 50.000000 0.699100 1.058800 12.117600 13.305600
reaxff0_valence 33.866700 1.851200 1.056300 2.038400
reaxff0_penalty 6.929000 0.398900 3.995400
reaxff0_torsion 5.779600 10.000000 1.948700 2.164500
reaxff0_vdw 1.559100
reaxff0_lonepair 6.089100
#
# Species parameters
#
reaxff1_radii
C core 1.3817 1.1341 1.2114
H core 0.8930 -0.1000 -0.1000
O core 1.2450 1.0548 0.9049
Ca core 1.9719 1.0000 -1.3000
Si core 2.1932 1.2962 -1.0000
reaxff1_valence
C core 4.0000 4.0000 4.0000 4.0000
H core 1.0000 1.0000 1.0000 1.0000
O core 2.0000 4.0000 6.0000 4.0000
Ca core 2.0000 8.0000 2.0000 3.0000
Si core 4.0000 4.0000 4.0000 4.0000
reaxff1_over
C core 34.9289 8.9539 13.5366 -2.8983
H core 2.4197 3.0408 0.0003 -19.4571
O core 0.7640 3.5027 0.0021 -3.5500
Ca core 0.3370 49.9248 0.0000 -2.0000
Si core 23.8188 9.0751 0.8381 -4.1684
reaxff1_under kcal
C core 34.9350
H core 0.0000
O core 37.5000
Ca core 38.0000
Si core 21.7115
reaxff1_lonepair kcal
C core 0.0000 0.0000
H core 0.0000 0.0000
O core 2.0000 0.4056
Ca core 0.0000 0.0000
Si core 0.0000 0.0000
reaxff1_angle
C core 2.5000 2.9663
H core 4.2733 2.8793
O core 2.9000 2.9225
Ca core 3.2848 2.9663
Si core 2.0754 2.5791
reaxff1_morse kcal
C core 9.7559 0.1838 1.8903 2.1346
H core 8.2230 0.0930 1.3550 33.2894
O core 9.7300 0.1000 2.3890 13.8449
Ca core 10.5042 0.1863 2.7103 27.5993
Si core 11.3429 0.1737 1.8951 5.2054
#
# Element parameters
#
reaxff_chi
C core 5.9666
H core 3.7248
O core 8.5000
Ca core -1.8700
Si core 4.2033
reaxff_mu
C core 7.0000
H core 9.6093
O core 8.3122
Ca core 6.5265
Si core 5.5558
reaxff_gamma
C core 0.9000
H core 0.8203
O core 1.0898
Ca core 0.9097
Si core 0.5947
#
# Bond parameters
#
reaxff2_bo over bo13
C core C core -0.0777 6.7268 -0.1000 9.1628 -0.4550 37.6117
O core O core -0.1225 5.5000 -0.1055 9.0000 -0.1000 29.7503
O core Ca core -0.0512 9.1020 -0.2500 12.0000 -0.3000 36.0000
O core Si core -0.1130 8.4790 -0.2572 28.8153 -0.3000 36.0000
reaxff2_bo bo13
C core H core -0.0500 6.9136 0.0000 0.0000 0.0000 6.0000
H core H core -0.0790 6.0552 0.0000 0.0000 0.0000 6.0000
C core O core -0.1447 5.2450 -0.3113 7.0000 -0.1743 10.8209
H core O core -0.0920 4.2790 0.0000 0.0000 0.0000 6.0000
H core Ca core -0.2692 6.4254 -0.1310 0.0000 -0.1418 13.1260
H core Si core -0.0731 7.4983 0.0000 0.0000 0.0000 6.0000
Ca core Si core -0.1000 9.0000 -0.2500 15.0000 -0.3000 16.0000
Si core Si core -0.1009 8.7229 -0.8055 7.1248 -0.3000 16.0000
reaxff2_bo
Ca core Ca core -0.0800 4.1769 -0.2000 10.0000 -0.2000 16.0000
reaxff2_bond kcal
C core C core 158.2004 99.1897 78.0000 -0.7738 0.4590
C core H core 169.4760 0.0000 0.0000 -0.6083 5.2290
H core H core 153.3934 0.0000 0.0000 -0.4600 6.2500
C core O core 158.6946 107.4583 23.3136 -0.4240 0.5322
O core O core 142.2858 145.0000 50.8293 0.2506 0.3451
H core O core 160.0000 0.0000 0.0000 -0.5725 1.1150
H core Ca core 0.0000 0.0000 0.0000 -0.0203 8.2136
O core Ca core 49.3464 0.0000 43.3991 0.9689 0.8525
Ca core Ca core 36.0286 0.0000 0.0000 0.0157 0.2624
H core Si core 250.0000 0.0000 0.0000 -0.7128 18.5790
O core Si core 274.8339 5.0000 0.0000 -0.5884 9.9772
Ca core Si core 0.0000 0.0000 0.0000 0.5000 0.5000
Si core Si core 70.9120 54.0531 30.0000 0.4931 0.2476
reaxff2_over
C core C core 0.4147
C core H core 0.7652
H core H core 0.7300
C core O core 1.0000
O core O core 0.6051
H core O core 0.5626
H core Ca core 0.0230
O core Ca core 0.0030
Ca core Ca core 0.3233
H core Si core 0.1186
O core Si core 0.2131
Ca core Si core 0.5000
Si core Si core 0.0392
reaxff2_pen kcal
H core Ca core 24.4461 2.8793 1.0000
O core Ca core 24.4461 2.8793 1.0000
reaxff2_morse kcal
C core H core 0.1239 9.8467 1.4004 1.1210 -1.0000 -1.0000
H core O core 0.0283 10.9190 1.2885 0.9215 -1.0000 -1.0000
C core O core 0.1156 9.8317 1.8520 1.2854 1.1352 1.0706
H core Ca core 0.0100 13.2979 1.6000 -1.0000 -1.0000 -1.0000
O core Ca core 0.0997 12.0194 1.7551 1.8841 -1.0000 -1.0000
H core Si core 0.2000 12.9535 1.5207 1.2125 -1.0000 -1.0000
O core Si core 0.1836 10.9070 1.9157 1.7073 1.2375 -1.0000
Ca core Si core 0.1000 11.0000 1.9000 -1.0000 -1.0000 -1.0000
#
# Angle parameters
#
reaxff3_angle kcal
C core C core C core 59.0573 30.7029 0.7606 1.1244 0.7180
C core C core H core 65.7758 14.5234 6.2481 1.6255 0.5665
C core H core H core 70.2607 25.2202 3.7312 2.7500 0.0050
H core C core C core 0.0000 3.4110 7.7350 1.0400 0.0000
H core H core H core 0.0000 27.9213 5.8635 1.0400 0.0000
C core C core O core 49.6811 7.1713 4.3889 1.0463 0.7171
C core O core O core 77.7473 40.1718 2.9802 2.2503 1.6170
C core H core O core 65.0000 13.8815 5.0583 1.4900 0.4985
O core C core C core 73.5312 44.7275 0.7354 1.0684 3.0000
O core C core O core 79.4761 36.3701 1.8943 3.0000 0.7351
O core O core O core 80.7324 30.4554 0.9953 1.0783 1.6310
O core C core H core 70.1880 20.9562 0.3864 1.6924 0.0050
O core H core O core 75.6935 50.0000 2.0000 1.1680 1.0000
O core H core H core 85.8000 9.8453 2.2720 1.5800 2.8635
H core C core O core 0.0000 25.0000 3.0000 1.0400 1.0000
H core O core O core 0.0000 15.0000 2.8900 2.8774 0.0000
H core H core O core 0.0000 8.5744 3.0000 1.0421 0.0000
Ca core O core O core 1.0000 4.4246 4.2153 1.0662 0.2354
O core Ca core Ca core 7.1904 4.7577 2.9800 1.6484 1.5452
O core H core Ca core 48.5175 2.5000 0.2500 1.0100 0.0500
O core O core Ca core 70.0000 25.0000 1.0000 1.2500 1.0000
Si core Si core Si core 78.5339 36.4328 1.0067 1.6608 0.1694
Si core H core Si core 77.2616 5.0190 7.8944 1.0400 4.0000
Si core H core H core 75.7983 14.4132 2.8640 1.0400 4.0000
Si core O core Si core 86.3294 18.3879 5.8529 1.2310 1.7361
Si core H core O core 73.6998 40.0000 1.8782 1.1290 4.0000
Si core O core O core 79.5581 34.9140 1.0801 2.2206 0.1632
O core Si core Si core 82.3364 4.7350 1.3544 1.0400 1.4627
O core H core Si core 90.0000 6.6857 1.6689 1.0400 2.5771
O core O core Si core 92.1207 24.3937 0.5000 3.0000 1.7208
H core H core Si core 0.0000 47.1300 6.0000 1.0400 1.6371
H core Si core Si core 0.0000 27.4206 6.0000 1.0400 1.6371
H core O core Si core 0.0000 5.0000 1.0000 1.2500 1.0000
reaxff3_penalty kcal
C core C core C core 6.2933
C core C core H core 0.0000
C core H core H core 0.0000
H core C core H core 0.0000
H core C core C core 0.0000
H core H core H core 0.0000
C core C core O core 10.2661
C core O core O core -46.1315
C core H core O core 0.0000
O core C core C core 0.0000
O core C core O core 67.6777
O core O core O core 50.0000
O core C core H core 0.0000
O core H core O core 0.0000
O core H core H core 0.0000
H core C core O core 0.0000
H core O core O core 0.0000
H core H core O core 0.0000
Ca core O core O core 0.0000
O core Ca core Ca core 0.0000
O core H core Ca core 0.0000
O core O core Ca core 0.0000
Si core Si core Si core 0.0000
Si core H core Si core 0.0000
Si core H core H core 0.0000
Si core O core Si core 0.0000
Si core H core O core 0.0000
Si core O core O core 0.0000
O core Si core Si core 0.0000
O core H core Si core 0.0000
O core O core Si core 0.0000
H core H core Si core 0.0000
H core Si core Si core 0.0000
H core O core Si core 0.0000
reaxff3_conjugation kcal
C core O core O core -25.3063 26.5405 2.6962 2.1365
#
# Hydrogen bond parameters
#
reaxff3_hbond kcal
H core O core O core 2.1200 -3.5800 1.4500 19.5000
#
# Torsion parameters
#
reaxff4_torsion kcal
C core C core C core C core -0.2500 34.7453 0.0288 -6.3507 -1.6000
C core C core C core H core -0.2500 29.2131 0.2945 -4.9581 -2.1802
H core C core C core H core -0.2500 31.2081 0.4539 -4.8923 -2.2677
C core C core C core O core -0.3495 22.2142 -0.2959 -2.5000 -1.9066
H core C core C core O core 0.0646 24.3195 0.6259 -3.9603 -1.0000
O core C core C core O core -0.5456 5.5756 0.8433 -5.1924 -1.0180
C core C core O core C core 1.7555 27.9267 0.0072 -2.6533 -1.0000
C core C core O core H core -1.4358 36.7830 -1.0000 -8.1821 -1.0000
H core C core O core C core -1.3959 34.5053 0.7200 -2.5714 -2.1641
H core C core O core H core -2.5000 70.0597 1.0000 -3.5539 -2.9929
C core C core O core O core 0.6852 11.2819 -0.4784 -2.5000 -2.1085
H core C core O core O core 0.1933 80.0000 1.0000 -4.0590 -3.0000
O core C core O core C core -1.9889 76.4820 -0.1796 -3.8301 -3.0000
O core C core O core H core 0.2160 72.7707 -0.7087 -4.2100 -3.0000
O core C core O core O core -2.5000 71.0772 0.2542 -3.1631 -3.0000
C core O core O core C core 2.5000 -0.6002 1.0000 -3.4297 -2.8858
C core O core O core H core -2.5000 -3.3822 0.7004 -5.4467 -2.9586
H core O core O core H core 2.5000 -4.0000 0.9000 -2.5000 -1.0000
C core O core O core O core 1.2329 -4.0000 1.0000 -2.5000 -1.7479
H core O core O core O core 0.8302 -4.0000 -0.7763 -2.5000 -1.0000
O core O core O core O core -2.5000 -4.0000 1.0000 -2.5000 -1.0000