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-16.4497300 1.04827476 2427 -8.06431256 -8.91583002 2.91700234 2428 -3.02511235 -18.7428471 -21.4252428 2429 7.18359666 6.35350466 -.379467320 2430 14.1619497 12.0253438 -11.5380332 2431 -2.03309357 6.26031902 -1.38148077 2432 11.0279020 -14.3681947 9.36600982 2433 7.44774175 -5.42086545 6.69661279 2434 0.412522473E-01 10.3845029 -6.14424302 2435 -3.18748786 0.308253187 2.34565191 2436 -2.79279534 -10.1130372 -15.0529964 2437 -5.75646202 3.64311263 1.70068776 2438 -1.92214238 3.63987821 -18.0593612 2439 4.61066032 2.64949164 4.23569879 2440 9.21612899 15.1725386 18.7117985 2441 -1.05037488 -3.49872207 -1.84684528 2442 -7.70981116 8.73451489 9.35804421 2443 4.34650457 0.432674192 -5.40050372 2444 4.17779645 -14.2576042 3.03727340 2445 -1.00046049 -5.10723902 -5.13668023 2446 32.7395292 -26.3496099 6.83388225 2447 0.557232926 -.724076825 -3.41052387 2448 -20.6325757 4.21513496 -16.6906769 2449 8.13265137 -6.18028359 0.993314270 2450 -3.05640411 -15.6587254 18.8394382 2451 -4.83402103 1.31441655 -.206351466 2452 -.512757923 4.97977692 -51.3129017 2453 0.917011455 -4.58745613 4.26752227 2454 -.455595747 -10.6059523 3.06994004 2455 -1.84872559 -4.67786038 3.62123402 2456 5.29800936 -6.66482891 -13.1743073 2457 -.106583567 3.49654586 4.29586540 2458 0.322646592 -3.96550763 -6.15713276 2459 -.896769888 1.53674662 -2.11851554 2460 18.7436905 -16.4139655 3.83094898 2461 2.84462589 0.628339453 -1.13551898 2462 8.01380839 -.535529183 15.0222080 2463 2.30494399 4.31995561 -2.50977710 2464 14.9063356 -19.9668501 7.20382214 2465 0.430259702 -.999919129 4.32338965 2466 -2.31146591 6.64268782 -18.7010655 2467 -8.09192755 1.06394599 -.359012452 2468 -9.83551122 33.7925612 7.14226478 2469 4.16132875 1.73275436 0.635976428 2470 -22.9630934 -24.2957023 -34.8265016 2471 -1.65920965 11.5534900 11.6768361 2472 11.1875323 -9.78784038 15.8510621 2473 -2.99590005 1.63055379 -.672224656 2474 5.66935376 8.18407293 -11.2813751 2475 -3.00285990 -5.54648805 -1.43540633 2476 -9.43952409 21.0637832 -9.78717420 2477 -5.41141400 2.26061266 -2.41471130 2478 5.13726140 -10.2038913 17.3460645 2479 -2.90724758 -7.66409929 0.165377027 2480 -19.4028420 -4.25444869 6.97979677 2481 0.848288485 2.18776613 7.89097167 2482 12.3090284 -17.2388697 9.45584828 2483 2.53227760 4.23186308 -4.27471187 2484 -1.99334380 1.40788172 11.1976722 # 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 dump Jennite_REAXFF.restart output history md.his output xyz Jennite_REAXFF.xyz output cif Jennite_REAXFF.cif