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ice 1h with 2nd gen water ffield
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KenichiNomura committed Apr 10, 2019
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83 changes: 83 additions & 0 deletions conf/init.water/ffield
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Reactive MD-force field: second-generation water force field-2017
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !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
-70.5044 !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)
2.1365 !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)
2.6962 !Valency angle conjugation parameter
3 ! 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
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2180 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 2.3808 0.1038 1.0950 1.0548 6.0000
9.7942 11.7301 4.0000 37.5000 116.0768 8.5000 8.3134 2.0000
0.9049 0.1000 59.0626 3.5357 0.6653 0.0021 0.9745 0.0000
-3.6039 2.7952 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
3 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 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
2 2 142.2858 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 2 167.2086 0.0000 0.0000 -0.5770 0.0000 1.0000 6.0000 0.6019
1.1413 1.0000 0.0000 0.0000 -0.0924 4.2778 0.0000 0.0000
1 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0320 1.2896 10.9108 0.9215 -1.0000 -1.0000
6 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 1 85.1864 8.5843 2.2985 0.0000 2.9142 0.0000 2.0521
2 1 2 0.0000 11.8475 2.7571 0.0000 0.0000 0.0000 2.9000
1 1 2 0.0000 6.4269 2.8500 0.0000 0.0000 0.0000 1.0772
6 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1653 -3.6983 1.7831 17.0964
28 changes: 28 additions & 0 deletions conf/init.water/ice-1h.xyz
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24 "ice Ih: 4.754x8.234x7.346"
4.754 8.234 7.346 90 90 90
H 2.377 1.372 6.413
O 2.377 1.372 5.596
H 3.114 1.795 5.319
H 0.000 3.594 4.966
O 0.000 2.745 4.688
H 0.734 2.318 4.966
H 0.000 5.489 6.413
O 0.000 5.489 5.596
H 0.737 5.912 5.319
H 4.020 2.318 1.646
O 4.754 2.745 1.923
H 4.754 2.745 2.740
H 2.377 6.862 2.740
O 2.377 6.862 1.923
H 1.643 6.435 1.646
H 2.375 7.711 4.966
O 2.377 6.862 4.688
H 3.111 6.435 4.966
H 0.000 4.640 1.293
O 0.000 5.489 1.015
H 4.017 5.912 1.293
H 2.375 0.523 1.293
O 2.377 1.372 1.015
H 1.640 1.795 1.293


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