Reactive MD-force field: Glycine November 21
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
-40.0000 !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 0.6544 1.1341 4.0000
9.7559 2.1346 4.0000 34.9350 79.5548 5.4088 6.0000 0.0000
1.2114 0.0000 202.2908 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 55.1878 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 68.0152 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
N 1.2333 3.0000 14.0000 2.2403 0.1102 0.9928 1.1748 5.0000
9.8276 12.0698 4.0000 30.2790 100.0000 6.1112 6.6645 2.0000
1.0433 0.1000 119.9837 0.7382 6.7108 2.7268 0.9745 0.0000
-2.0000 4.0000 1.0183 4.0000 2.8793 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 -0.0553 6.9316 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 3 100.9167 136.3836 65.3877 0.3895 -0.3906 1.0000 18.8159 0.6674
1.1202 -0.3411 9.1099 1.0000 -0.1966 5.6975 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
1 4 165.1874 148.6965 87.7249 -1.3237 -0.3504 1.0000 27.5446 0.1473
0.1449 -0.2871 7.2074 1.0000 -0.2565 4.4890 1.0000 0.0000
3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 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
2 4 208.1369 0.0000 0.0000 -0.3949 0.0000 1.0000 6.0000 0.3340
6.0174 1.0000 0.0000 1.0000 -0.1026 5.5235 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
2 4 0.1275 1.3000 9.8924 1.0418 -1.0000 -1.0000
1 3 0.0647 2.0109 10.0105 1.3177 1.2052 1.0682
1 4 0.1952 1.8813 9.7734 1.3434 1.2545 1.1533
3 4 0.1201 2.4775 9.0171 1.5285 1.0682 1.2716
42 ! 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 66.0686 28.5756 1.4793 0.0000 2.9950 58.6562 1.0000
3 1 3 84.3310 21.5172 5.4724 -1.0000 1.5183 0.0000 2.9776
1 1 4 66.8437 45.0000 1.2491 0.0000 1.1834 0.0000 3.0000
3 1 4 82.7022 45.0000 0.5769 0.0000 1.1019 0.0000 1.0000
4 1 4 90.0000 43.1792 0.5055 0.0000 1.1155 0.0000 1.0204
2 1 3 64.3088 32.5434 2.1997 0.0000 0.1000 0.0000 1.2995
2 1 4 63.9629 41.6246 1.4921 0.0000 0.2000 0.0000 2.8070
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 68.4903 45.0000 1.3617 0.0000 2.8294 0.0000 1.0000
1 3 3 80.6161 45.0000 1.4073 0.0000 1.0572 68.1072 1.4451
1 3 4 69.5983 45.0000 1.4248 0.0000 2.9000 0.0000 2.3286
3 3 3 89.9934 17.9465 1.7798 0.0000 2.9881 0.0000 1.0538
3 3 4 83.5202 33.7933 1.0337 0.0000 2.9000 0.0000 1.3398
4 3 4 67.1317 42.3748 1.7873 0.0000 3.0072 0.0000 1.5832
1 3 2 90.0000 7.1513 7.5000 0.0000 1.3111 0.0000 3.0000
2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 3 4 72.7348 20.1071 7.5000 0.0000 0.1000 0.0000 1.0746
2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
1 4 1 70.6778 12.3495 3.0486 0.0000 2.8702 0.0000 1.0000
1 4 3 73.9745 21.1329 2.3337 0.0000 2.8701 0.0000 1.7170
1 4 4 71.4579 14.0942 2.8540 0.0000 2.8701 0.0000 1.0631
3 4 3 74.2613 20.9008 2.8607 -18.0069 3.0701 0.0000 1.3874
3 4 4 74.2615 27.8669 1.6736 -0.9193 3.0117 0.0000 1.4381
4 4 4 73.3189 24.9685 2.2561 0.0000 2.9983 0.0000 2.1573
1 4 2 70.2498 13.6111 2.6311 0.0000 0.2025 0.0000 1.0000
2 4 3 74.5739 45.0000 1.4078 0.0000 0.3956 0.0000 3.0000
2 4 4 79.7136 45.0000 0.5316 0.0000 0.5437 0.0000 1.0000
2 4 2 80.2201 6.8385 7.5000 0.0000 0.1000 0.0000 1.0000
1 2 3 0.0000 8.9481 0.5983 0.0000 0.0000 0.0000 1.0000
1 2 4 0.0000 0.2694 2.1363 0.0000 0.0000 0.0000 1.8036
1 2 5 0.0000 15.0000 3.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
3 2 4 0.0000 1.0574 0.1000 0.0000 0.0000 0.0000 2.7676
4 2 4 0.0000 0.0100 1.0929 0.0000 0.0000 0.0000 2.1728
2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
41 ! 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 -0.5740 22.4215 0.8787 -2.7603 -1.1000 0.0000 0.0000
2 1 1 3 1.8164 18.8479 0.5134 -7.0513 -1.0978 0.0000 0.0000
3 1 1 3 -2.5000 56.1599 -1.0000 -4.3607 -0.8614 0.0000 0.0000
1 1 3 1 2.5000 14.6490 1.0000 -2.5209 -0.9000 0.0000 0.0000
1 1 3 2 -2.2946 11.6826 -1.0000 -2.5000 -0.9000 0.0000 0.0000
2 1 3 1 -1.0402 26.8401 0.6384 -2.5000 -0.9000 0.0000 0.0000
2 1 3 2 -1.0000 66.0304 0.7580 -5.4593 -1.1000 0.0000 0.0000
1 1 3 3 1.0182 5.3409 0.1292 -4.3356 -2.0544 0.0000 0.0000
2 1 3 3 2.1531 45.9655 1.0000 -2.5000 -2.8274 0.0000 0.0000
3 1 3 1 0.6706 80.0000 -0.2443 -4.7181 -3.0437 0.0000 0.0000
3 1 3 2 -1.0000 91.6742 -0.5000 -3.9849 -3.0476 0.0000 0.0000
3 1 3 3 -1.9346 5.0000 0.6401 -3.3416 -2.7174 0.0000 0.0000
1 3 3 1 1.0469 4.3827 0.8149 -3.4434 -2.7536 0.0000 0.0000
1 3 3 2 -2.5000 -0.5181 0.0268 -5.4085 -2.9498 0.0000 0.0000
2 3 3 2 -2.1995 -25.0000 -1.0000 -2.6000 -0.9921 0.0000 0.0000
1 3 3 3 2.4118 -24.8219 0.9706 -2.5004 -0.9972 0.0000 0.0000
2 3 3 3 -2.5000 43.1840 -0.6826 -6.6539 -1.2407 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -0.9000 0.0000 0.0000
1 1 4 2 -1.0000 71.4280 -0.5000 -8.0000 -1.9825 0.0000 0.0000
2 1 4 2 -1.0000 63.9914 0.7449 -8.0000 -2.1051 0.0000 0.0000
3 1 4 2 -1.0000 24.9527 1.0000 -4.6063 -2.5261 0.0000 0.0000
3 1 1 4 1.0000 25.3373 1.0000 -4.1453 -0.9511 0.0000 0.0000
4 1 1 4 -1.0000 21.8427 1.0000 -4.0686 -1.7241 0.0000 0.0000
1 1 4 1 1.0000 83.8750 1.0000 -6.5279 -1.6589 0.0000 0.0000
3 1 4 1 -1.0000 48.6477 1.0000 -8.0000 -1.8038 0.0000 0.0000
2 1 1 4 1.0000 98.8297 -0.2745 -4.9954 -1.9000 0.0000 0.0000
4 1 4 2 0.5000 2.8273 -0.1650 -7.9605 -2.0202 0.0000 0.0000
2 1 4 1 -1.0000 92.9120 -0.4541 -7.7688 -1.5996 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
0 1 4 0 0.2176 40.4126 0.3535 -3.9875 -2.0051 0.0000 0.0000
0 2 4 0 0.0000 0.1032 0.3000 -5.0965 0.0000 0.0000 0.0000
0 3 4 0 1.1397 61.3225 0.5139 -3.8507 -2.7831 0.0000 0.0000
0 4 4 0 0.7265 44.3155 1.0000 -4.4046 -2.0000 0.0000 0.0000
4 1 4 4 -0.0949 8.7582 0.3310 -7.9430 -2.0000 0.0000 0.0000
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -3.5800 1.4500 19.5000
3 2 4 2.1215 -7.5000 1.4500 19.5000
4 2 3 1.7500 -4.3286 1.4500 19.5000
4 2 4 2.4000 -2.3575 1.4500 19.5000
-----------------------------------------------------------------------------
QM optimized glycine-water complexes:
13
nA-1w-a
H -1.574211 0.912286 0.002139
O -0.220256 -0.984055 0.001245
C 0.170704 0.166434 0.003349
C 1.638617 0.566193 0.003880
N 2.596574 -0.517164 0.001909
O -0.639559 1.225226 0.005989
H 1.800722 1.208777 -0.864120
H 1.801261 1.206719 0.873434
H 2.471226 -1.105920 -0.811805
H 2.465817 -1.114187 0.808700
O -2.920537 -0.295298 -0.088331
H -3.545783 -0.494963 0.613152
H -2.208161 -0.955314 -0.029462
13
nA-1w-b
H -0.641331 2.147881 0.175067
O 1.399086 1.321192 -0.450209
C 0.524658 0.662167 0.040341
C 0.587302 -0.821272 0.363722
N 1.796250 -1.499366 -0.044534
O -0.676611 1.205493 0.395751
H 0.451814 -0.916411 1.444579
H -0.285719 -1.301270 -0.081955
H 2.617604 -1.023165 0.306257
H 1.878728 -1.518401 -1.052782
O -2.878290 -0.675503 -0.342343
H -2.385895 0.062495 0.036352
H -3.634196 -0.810387 0.234244
13
NB-1w-a
H -2.030917 1.858820 0.798051
O -1.492584 -1.299134 -0.012525
C -0.313474 -0.685751 0.005081
C -0.396045 0.843047 0.019966
N -1.788633 1.302090 -0.008510
O 0.733738 -1.286999 0.010557
H 0.132317 1.185763 0.908831
H 0.182274 1.208298 -0.827808
H -2.159863 -0.575915 -0.014650
H -2.003758 1.837888 -0.836822
O 2.838007 0.622595 -0.009260
H 2.279630 -0.173311 0.000810
H 3.744581 0.308357 -0.029295
13
NB-1w-b
O -1.483391 -1.302178 -0.091064
C -0.312985 -0.684362 0.035415
C -0.410016 0.839966 0.134166
N -1.789569 1.299213 -0.056657
O 0.736393 -1.280149 0.078754
H -0.035305 1.115626 1.119585
H 0.292458 1.263853 -0.582630
H -1.915080 1.790367 -0.930330
H -2.106065 1.900591 0.689698
H -2.155043 -0.583778 -0.110106
O 2.842878 0.625629 -0.062255
H 3.733770 0.304970 -0.218961
H 2.283210 -0.166152 0.008388
13
NB-1w-c
H -0.450314 2.670444 0.205696
O 0.423994 -0.566128 1.225640
C 0.952224 -0.327539 0.010108
C 0.595705 1.049443 -0.551876
N -0.483956 1.661829 0.218940
O 1.635424 -1.126439 -0.567393
H 1.493856 1.663505 -0.472683
H 0.386331 0.920042 -1.615069
H -0.071973 0.251711 1.455185
H -1.391005 1.348657 -0.106911
O -2.255903 -0.813999 -0.290581
H -1.658395 -1.348417 0.244574
H -2.636496 -1.417644 -0.934091
13
NB-1w-d
H 3.330231 0.227532 -0.668064
O 0.165853 1.190068 -0.053003
C 0.198821 -0.141388 -0.027086
C 1.608118 -0.738967 -0.024022
N 2.635091 0.302488 0.059882
O -0.792505 -0.824969 -0.015782
H 1.654521 -1.454619 0.796707
H 1.705457 -1.314744 -0.944115
H 3.109720 0.311050 0.951340
H 1.105722 1.477248 -0.050876
O -3.614987 0.033516 0.042950
H -2.692403 -0.261271 0.021988
H -3.567403 0.990599 -0.012830
13
NB-1w-e
H 0.557129 1.501403 -1.326399
O -0.266549 -1.308969 -0.166724
C -1.098403 -0.285347 0.026110
C -0.510436 1.084705 0.386129
N 0.728424 1.438245 -0.328686
O -2.291044 -0.427569 -0.044055
H -1.318945 1.799291 0.232515
H -0.289261 1.065262 1.456068
H 0.687855 -1.106744 -0.039311
H 1.043188 2.354704 -0.032349
O 2.414838 -0.743853 0.048381
H 2.100914 0.183974 -0.028740
H 2.915225 -0.818630 0.864759
13
NC-1w-a
H -2.498745 -1.150491 0.431198
O -1.539206 1.241335 -0.106858
C -0.357425 0.619221 0.057054
C -0.473727 -0.888986 0.227782
N -1.727469 -1.534662 -0.097407
O 0.686991 1.229543 0.085865
H 0.340058 -1.329798 -0.348227
H -0.221569 -1.085602 1.273343
H -1.357920 2.189927 -0.182166
H -1.953377 -1.442379 -1.078541
O 2.934554 -0.571502 -0.080957
H 2.326292 0.178251 0.005806
H 3.785753 -0.193690 -0.312985
13
NC-1w-b
H -1.195967 -0.995875 0.008991
O -0.647023 1.258857 -0.001266
C 0.147548 0.338312 0.006090
C 1.654337 0.568314 0.010562
N 2.541961 -0.575934 -0.006737
O -0.210264 -0.945158 0.013422
H 1.864080 1.210312 -0.846835
H 1.862998 1.182532 0.888783
H 2.394798 -1.143033 -0.831196
H 2.386806 -1.174413 0.793656
O -2.882096 -0.383424 -0.091738
H -2.464772 0.494967 -0.038496
H -3.537921 -0.424913 0.609006
13
ND-1w-a
H 2.608717 -1.245955 -0.000535
O 1.232905 0.074855 1.292268
C 1.145589 -0.066831 0.100339
C 0.138656 0.630868 -0.781416
N -0.922358 1.216564 0.030230
O 1.972098 -0.853480 -0.615251
H 0.703251 1.360715 -1.374916
H -0.272283 -0.096432 -1.482796
H -1.356409 2.000439 -0.437818
H -0.546852 1.533602 0.916864
O -2.847626 -0.957439 -0.018238
H -2.980342 -1.372207 0.837121
H -2.264071 -0.191824 0.146704
13
z-1w-a
O 0.249724 -0.718381 1.013901
C 1.020704 -0.301548 0.083589
C 0.586034 1.111111 -0.447506
N -0.704240 1.399332 0.253907
O 1.997504 -0.811489 -0.434425
H 1.324098 1.860098 -0.174049
H 0.452779 1.103112 -1.523866
H -0.604766 0.672822 1.046806
H -1.551919 1.030024 -0.304172
H -0.862073 2.419528 0.571222
O -2.192339 -0.845419 -0.375940
H -2.488173 -1.551522 -0.955031
H -1.419805 -1.184458 0.116957
13
z-1w-b
H 0.259628 2.697025 0.158961
O -1.219819 -0.054264 -1.110436
C -0.843924 -0.467637 0.020093
C -0.361323 0.722763 0.927112
N 0.237910 1.645071 -0.084597
O -0.732790 -1.605591 0.476523
H -1.210764 1.211032 1.398792
H 0.373514 0.427489 1.666658
H -0.392240 1.373237 -0.918514
H 1.228018 1.273708 -0.304088
O 2.110856 -0.570874 -0.152070
H 2.632542 -0.968741 -0.854082
H 1.409436 -1.214166 0.049083
-------------------------------------------------
QM optimized glycine-(water)2 complexes:
16
nA-2w-a
H 0.946389 -1.279286 -0.021901
O -0.209910 0.829267 -0.009113
C -0.715364 -0.279463 -0.005949
C -2.222027 -0.504018 0.003094
N -3.050105 0.681979 0.011432
O -0.042810 -1.416573 -0.009991
H -2.463240 -1.120317 -0.865533
H -2.451974 -1.124593 0.871765
H -2.861804 1.256507 -0.800260
H -2.846458 1.255898 0.819920
O 2.456147 1.577555 0.096379
H 2.691149 2.197762 -0.597905
H 1.485667 1.461179 0.051151
O 2.616598 -1.120563 -0.088566
H 2.774538 -0.151904 -0.036758
H 3.140614 -1.525702 0.606958
16
nA-2w-b
O -0.248881 -0.175755 -1.087871
C -1.137923 -0.101781 -0.263864
C -0.962388 0.014871 1.243846
N 0.382786 0.101312 1.743558
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