Dear all,
I would like to use the ReaxFF parameterisation published there. Happily the authors have supplied the parameters in the supporting information. However, when using these parameters with LAMMPS, I am getting the following error: ERROR on proc 0: Missing line in ReaxFF parameter file!
Thanks for you help!
Reactive MD-force field: C/H/Fe
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
-63.5000 !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
C 1.3674 4.0000 12.0000 2.0453 0.1444 0.8485 1.1706 4.0000
9.0000 1.5000 4.0000 30.0000 79.5548 4.8446 7.0000 0.0000
1.1168 0.0000 181.0000 14.2732 24.4406 6.7313 0.8563 0.0000
-4.1021 5.0000 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
Fe 1.9306 3.0000 55.8450 2.1229 0.1163 0.4744 -1.6836 3.0000
10.4193 7.0680 3.0000 0.0000 18.3725 1.7785 8.6281 0.0000
-1.2000 0.0000 66.4838 25.3430 10.1260 0.7590 0.8563 0.0000
-16.0573 2.6997 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 80.8865 107.9944 52.0636 0.5218 -0.3636 1.0000 34.9876 0.7769
6.1244 -0.1693 8.0804 1.0000 -0.0586 8.1850 1.0000 0.0000
1 2 180.6309 0.0000 0.0000 -0.4794 0.0000 1.0000 6.0000 0.6281
12.2202 1.0000 0.0000 1.0000 -0.0670 6.8158 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 3 103.5536 0.0000 0.0000 0.8440 -0.3000 1.0000 36.0000 0.0100
0.7522 -0.3500 15.0000 1.0000 -0.1509 4.0000 1.0000 0.0000
2 3 78.2669 0.0000 0.0000 0.4668 0.0000 1.0000 6.0000 0.1766
0.5673 1.0000 0.0000 1.0000 -0.1543 5.4965 0.0000 0.0000
3 3 44.2147 0.0000 0.0000 0.2236 -0.2000 0.0000 16.0000 0.2849
0.4922 -0.2000 15.0000 1.0000 -0.0552 6.7583 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1200 1.3861 9.8561 1.1254 -1.0000 -1.0000
1 3 0.3999 1.4558 11.0036 1.3918 -1.0000 -1.0000
2 3 0.0200 1.9451 10.8595 1.4157 -1.0000 -1.0000
18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 74.9085 44.7514 0.9144 0.0000 0.0050 0.3556 2.5715
1 1 2 68.0294 13.4722 5.5819 0.0000 0.6849 0.0000 1.0031
2 1 2 68.4575 22.1235 1.2937 0.0000 3.0000 0.0000 1.5009
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 7.5000 5.0000 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 3 1 0.0100 39.5131 4.3816 0.0000 0.5791 0.0000 3.7111
1 1 3 22.9298 37.3359 0.5035 0.0000 0.0125 0.0000 1.7974
1 3 3 41.1586 1.4157 7.0700 0.0000 2.8246 0.0000 1.4418
3 1 3 29.2204 18.5882 4.2644 0.0000 0.0832 0.0000 1.1249
2 1 3 0.3090 16.1111 1.4583 0.0000 0.0100 0.0000 1.4801
2 3 2 20.3683 0.0100 2.2825 0.0000 0.7660 0.0000 1.3788
2 2 3 0.0000 0.0100 1.0568 0.0000 1.8595 0.0000 3.6142
3 2 3 0.0000 10.4428 7.9607 0.0000 2.3717 0.0000 1.1970
2 3 3 48.4128 4.0632 0.6773 0.0000 2.2274 0.0000 1.8605
2 3 3 180.0000 -5.3883 21.7804 0.0000 0.5866 0.0000 1.0000
1 3 2 48.0872 0.3787 0.0108 0.0000 0.3648 0.0000 1.5939
1 2 3 0.0100 2.8313 2.3314 0.0000 2.7564 0.0000 2.7554
7 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 2.1207 26.8713 0.5160 -9.0000 -2.8394 0.0000 0.0000
1 1 1 2 1.4658 44.1251 0.4411 -5.3120 -2.1894 0.0000 0.0000
2 1 1 2 1.4787 40.5128 0.4396 -5.2756 -3.0000 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 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
2 1 3 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
Yes, the file is missing the section with hydrogen bond parameters. Try adding the following line at the end:
0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1