diff --git a/potentials/README.reax b/potentials/README.reax
index cc259c8cc198dd0b149651a164d2622ca873f2c3..aee883d529de627ab14f2e66cb455d8dccb5055c 100644
--- a/potentials/README.reax
+++ b/potentials/README.reax
@@ -1,14 +1,14 @@
Different parameterization of the ReaxFF potential have been
used in different published works. A small number of these are provided
in the LAMMPS potentials directory, in the form of ffield.reax.[label]
-files. These can be used with the pair_styles reax and reax/c.
+files. These can be used with either the pair_styles reax and reax/c.
For pair_style reax, the command should be as follows:
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 0 1 1.0e-6
-except as described below.
+except where described below.
The mapping from parameter files to publication is as follows:
@@ -34,9 +34,19 @@ Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations,
Journal of Physical Chemistry B 113, 10619-10640
-ffield.reax.cho: c/h/o combustion force field November 2006 CHO
+ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
This version requires tripflag = 0 and hbnewflag = 1
"ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.
+
+ffield.reax.AB: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
+
+ffield.reax.AuO: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
+
+ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
+
+ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
+
+ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.
diff --git a/potentials/ffield.reax.AB b/potentials/ffield.reax.AB
new file mode 100644
index 0000000000000000000000000000000000000000..a7451938820d9d948ef52da01b5f0d7b23925cef
--- /dev/null
+++ b/potentials/ffield.reax.AB
@@ -0,0 +1,151 @@
+Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.4514 !Overcoordination parameter
+ 56.6636 !Valency angle conjugation parameter
+ 3.0000 !Triple bond stabilisation parameter
+ 6.5000 !Triple bond stabilisation parameter
+ 50.0000 !C2-correction
+ 1.0701 !Undercoordination parameter
+ 15.0000 !Triple bond stabilisation parameter
+ 11.9083 !Undercoordination parameter
+ 13.3822 !Undercoordination parameter
+ -24.6710 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 5.8971 !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
+ 5.8374 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.8820 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1861 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.0100 !Cutoff for bond order (*100)
+ 0.7151 !Valency angle conjugation parameter
+ 2.7425 !Overcoordination parameter
+ 12.5819 !Overcoordination parameter
+ 2.1533 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 1.4155 !Valency angle conjugation parameter
+ 5 ! 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 0.6867 1.0000 1.0080 1.3525 0.0616 0.7492 -0.1000 1.0000
+ 9.3858 5.0013 1.0000 0.0000 121.1250 6.5362 7.0327 1.0000
+ -0.1000 0.0000 59.5599 6.1752 4.8714 0.0009 1.0698 0.0000
+ -15.7683 2.1504 1.0338 1.0000 2.8793 0.6000 0.1000 10.0000
+ O 1.5423 2.0000 15.9990 2.0514 0.0880 1.0184 1.2611 6.0000
+ 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.5530 2.0000
+ 0.9909 16.0134 68.6129 42.5068 1.4404 0.0713 0.9745 0.0000
+ -3.5965 2.5000 1.0493 4.0000 2.9225 1.4000 0.1000 12.0000
+ N 1.5520 3.0000 14.0000 1.7695 0.1375 1.0000 1.2641 5.0000
+ 10.0677 7.6886 4.0000 27.4217 100.0000 8.1308 7.0000 2.0000
+ 1.0972 29.9200 -2.3700 2.5862 2.7645 2.6432 0.9745 0.0000
+ -6.4340 2.6491 1.0183 4.0000 2.8793 1.4000 0.1000 10.0000
+ B 1.3484 3.0000 10.8110 1.8276 0.0500 0.9088 1.0000 3.0000
+ 12.4662 2.6721 3.0000 7.2404 80.0000 6.8775 6.7020 0.0000
+ -1.3000 0.0000 -2.3700 4.0943 6.8208 1.0943 0.0000 0.0000
+ -3.6082 1.8000 1.0564 3.0000 2.8413 1.4000 0.1000 12.0000
+ 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 6.2998 2.8793 1.0000 0.1000 10.0000
+ 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 165.7021 0.0000 0.0000 -0.8238 0.0000 1.0000 6.0000 0.3597
+ 6.5603 1.0000 0.0000 1.0000 -0.0113 5.6991 0.0000 0.0000
+ 2 2 83.4125 192.4592 40.0000 -1.1375 -0.1210 1.0000 22.4755 0.9926
+ 0.7782 -0.5000 7.0000 1.0000 -0.1796 6.6205 1.0000 0.0000
+ 2 3 144.4207 110.3672 54.8984 0.7380 -0.1832 1.0000 17.1494 0.5521
+ 1.1003 -0.4323 6.4197 1.0000 -0.2384 4.7532 1.0000 0.0000
+ 3 3 104.5870 85.8215 151.8152 -0.9395 -0.2820 1.0000 12.0357 1.0000
+ 0.3279 -0.4426 8.2367 1.0000 -0.1884 5.6414 1.0000 0.0000
+ 1 2 207.7908 0.0000 0.0000 -0.8770 0.0000 1.0000 6.0000 0.4021
+ 1.1523 1.0000 0.0000 0.0000 -0.0570 5.3078 0.0000 0.0000
+ 1 3 231.8918 0.0000 0.0000 -0.7398 0.0000 1.0000 6.0000 0.4224
+ 9.1469 1.0000 0.0000 1.0000 -0.0491 5.7202 0.0000 0.0000
+ 1 4 177.4103 0.0000 0.0000 -0.4601 -0.3000 1.0000 25.0000 0.4971
+ 9.2806 0.0000 0.0000 1.0000 -0.0722 5.1245 1.0000 0.0000
+ 3 4 143.9715 94.2037 0.0000 0.2868 -0.2500 1.0000 25.0000 0.1083
+ 0.5585 -0.2935 10.2737 1.0000 -0.1650 6.5248 1.0000 0.0000
+ 4 4 109.1015 0.0000 0.0000 1.0000 -0.2500 1.0000 25.0000 0.1000
+ 0.8313 -0.2000 15.0000 1.0000 -0.0691 5.0065 1.0000 0.0000
+ 2 4 235.2369 114.6973 0.0000 -0.9000 -0.2500 1.0000 25.0000 0.5534
+ 0.5237 -0.2746 13.4037 1.0000 -0.0898 6.0651 1.0000 0.0000
+ 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0422 1.8000 10.3041 0.8950 -1.0000 -1.0000
+ 1 3 0.0367 1.6470 10.5106 0.9496 -1.0000 -1.0000
+ 2 3 0.1102 1.9459 10.1207 1.2076 1.0927 1.0039
+ 1 4 0.0526 1.5010 11.2019 1.1648 -1.0000 -1.0000
+ 3 4 0.0564 1.7000 10.7561 1.4037 1.2073 -1.0000
+ 2 4 0.0960 2.1711 10.3073 1.3579 1.2435 -1.0000
+40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
+ 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 90.0000 16.3789 2.2172 -10.0000 0.4537 0.0000 1.3765
+ 2 2 3 81.8855 14.7823 5.2059 0.0000 0.4537 0.0000 1.0783
+ 3 2 3 74.9511 45.0000 1.7305 0.0000 0.4537 0.0000 1.0783
+ 1 2 2 70.9309 45.0568 7.5000 0.0000 2.0000 0.0000 1.0500
+ 1 2 3 77.8084 44.9886 1.4470 0.0000 0.2904 0.0000 1.0500
+ 1 2 1 79.2872 14.5680 2.0061 0.0000 0.5136 0.0000 1.3652
+ 2 3 2 80.6417 45.0000 1.1167 -30.2047 1.7772 0.0000 1.0500
+ 2 3 3 76.8384 45.0000 1.1304 -0.9193 1.7772 0.0000 1.0500
+ 3 3 3 73.9146 20.6158 3.9104 0.0000 1.7772 0.0000 1.0500
+ 1 3 2 84.8524 44.1822 1.7374 0.0000 0.0780 0.0000 1.0369
+ 1 3 3 72.7618 24.2550 2.3034 0.0000 0.1000 0.0000 1.0400
+ 1 3 1 85.5836 27.9831 4.0538 0.0000 0.7544 0.0000 1.2487
+ 2 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 1 3 0.0000 5.0000 2.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 0.0000 10.0019 1.0000 0.0000 0.0000 0.0000 1.0400
+ 1 3 4 55.0000 14.9131 0.5290 0.0000 0.1000 0.0000 1.0400
+ 1 4 1 62.5987 14.6089 2.3811 0.0000 3.0000 0.0000 3.0000
+ 1 4 3 55.0000 2.5000 0.1000 0.0000 0.1000 0.0000 2.2627
+ 1 4 4 55.0000 32.2012 4.7029 0.0000 3.0000 0.0000 1.0400
+ 3 4 3 72.3075 38.0571 4.2562 0.0000 1.1083 0.0000 1.3861
+ 4 3 4 50.0000 30.8700 0.8444 0.0000 3.0000 0.0000 1.0576
+ 3 1 4 0.0000 9.6980 1.0000 0.0000 1.0000 0.0000 1.0400
+ 1 1 4 0.0000 5.0019 1.0000 0.0000 0.0000 0.0000 1.5000
+ 1 2 4 72.5977 9.2973 0.7810 0.0000 2.0787 0.0000 3.0000
+ 1 4 2 65.0000 23.9782 6.0000 0.0000 3.0000 0.0000 1.6585
+ 2 4 2 50.0000 25.3190 6.0000 0.0000 3.0000 35.0000 3.0000
+ 4 2 4 60.2683 34.0172 6.0000 0.0000 3.0000 0.0000 1.0400
+ 2 1 4 0.0000 2.5000 0.1000 0.0000 1.6740 0.0000 2.8604
+ 2 4 3 67.1161 39.5652 6.0000 0.0000 3.0000 0.0000 1.6555
+ 2 2 4 90.0000 50.0000 1.5928 0.0000 1.4924 0.0000 1.0400
+ 2 3 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 3 2 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 4 1 4 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.0400
+ 3 4 4 50.0000 40.0000 6.0000 0.0000 3.0000 0.0000 1.0400
+ 3 3 4 70.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.2500
+ 4 4 4 70.0000 35.0000 3.0000 0.0000 1.5000 0.0000 1.0100
+ 2 4 4 70.0000 20.0000 4.0000 0.0000 1.0000 0.0000 1.2500
+ 10 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 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 0.0002 150.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
+ 0 1 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 2 3 0 1.3934 72.0073 -0.2804 -9.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 -2.0000 24.4048 -0.1617 -3.3327 -2.0000 0.0000 0.0000
+ 0 3 4 0 -2.0000 19.3351 0.3228 -5.4735 0.0000 0.0000 0.0000
+ 0 4 4 0 0.2500 50.0000 0.3000 -7.5000 0.0000 0.0000 0.0000
+ 0 2 4 0 -1.9522 50.0000 -0.5000 -2.5000 0.0000 0.0000 0.0000
+ 4 2 2 4 2.0000 75.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
+ 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 2 1 2 2.0347 -2.5000 3.0000 15.0000
+ 2 1 3 2.0000 -2.5000 3.0000 15.0000
+ 3 1 2 2.0000 -2.5000 3.0000 15.0000
+ 3 1 3 2.0000 -2.5002 3.0000 15.0000
diff --git a/potentials/ffield.reax.AuO b/potentials/ffield.reax.AuO
new file mode 100644
index 0000000000000000000000000000000000000000..e258b733b640399392352ab9e81e6c0f199eb64b
--- /dev/null
+++ b/potentials/ffield.reax.AuO
@@ -0,0 +1,105 @@
+Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
+ 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
+ -60.5044 !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
+ 8.2230 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
+ 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 59.0626 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
+ Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000
+ 12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000
+ -1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000
+ -24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ 6 ! 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 2 160.0000 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
+ 1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273
+ 8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000
+ 2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884
+ 0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000
+ 3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663
+ 0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000
+ 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000
+ 2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000
+ 17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
+ 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 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500
+ 1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
+ 1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500
+ 2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500
+ 2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506
+ 2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917
+ 3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000
+ 2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220
+ 9 ! 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 -1.2327 0.0000 0.0000
+ 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000
+ 0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000
+ 1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
+ 3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
+ 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 2 1 2 2.1200 -3.5800 1.4500 19.5000
diff --git a/potentials/ffield.reax.Fe_O_C_H b/potentials/ffield.reax.Fe_O_C_H
new file mode 100644
index 0000000000000000000000000000000000000000..c3b46afec3c7145babeaa3df340913fd6fad1070
--- /dev/null
+++ b/potentials/ffield.reax.Fe_O_C_H
@@ -0,0 +1,160 @@
+Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
+ 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
+ -55.1978 !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 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.6057 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 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 2.3890 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 59.0626 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
+ Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000
+ 11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000
+ -1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000
+ -16.2040 2.7917 1.0338 6.0000 2.5791 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 -0.0500 6.9136 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 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000
+ 0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 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
+ 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
+ 1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673
+ 0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000
+ 2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505
+ 0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000
+ 3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494
+ 0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000
+ 4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749
+ 1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 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
+ 1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637
+ 1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000
+ 2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000
+ 3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000
+ 37 ! 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 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338
+ 3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392
+ 2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077
+ 1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096
+ 1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783
+ 1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562
+ 1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056
+ 1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088
+ 4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576
+ 2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050
+ 2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365
+ 2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166
+ 4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716
+ 2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000
+ 2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672
+ 1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000
+ 3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314
+ 3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948
+ 4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000
+ 2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000
+ 3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
+ 3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730
+ 3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051
+ 2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752
+ 29 ! 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 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000
+ 2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000
+ 3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000
+ 1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000
+ 1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000
+ 2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000
+ 2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000
+ 1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000
+ 2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000
+ 3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000
+ 3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000
+ 1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000
+ 1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000
+ 2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000
+ 1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 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 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
+ 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
+ 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
diff --git a/potentials/ffield.reax.V_O_C_H b/potentials/ffield.reax.V_O_C_H
new file mode 100644
index 0000000000000000000000000000000000000000..75f2aa6687d80c92b63742b4343204398d29e314
--- /dev/null
+++ b/potentials/ffield.reax.V_O_C_H
@@ -0,0 +1,166 @@
+Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.5105 !Triple bond stabilisation parameter
+ 6.6630 !Triple bond stabilisation parameter
+ 0.0000 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.1292 !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
+ 5 ! 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 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
+ 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
+ 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
+ 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
+ -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
+ -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
+ 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
+ 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
+ -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000
+ 12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000
+ -1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000
+ -3.2973 2.3344 1.0338 6.0000 3.6411 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 6.2998 2.8793 0.0000 0.0000 0.0000
+ 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
+ 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
+ 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
+ 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
+ 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
+ 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
+ 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
+ 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
+ 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
+ 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
+ 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
+ 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
+ 4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020
+ 0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000
+ 3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355
+ 0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000
+ 2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751
+ -0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000
+ 1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315
+ 0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000
+ 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
+ 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
+ 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
+ 1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000
+ 2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000
+ 3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000
+35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
+ 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
+ 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
+ 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 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
+ 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
+ 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
+ 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
+ 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
+ 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
+ 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
+ 1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000
+ 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010
+ 4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634
+ 3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000
+ 1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010
+ 2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809
+ 3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035
+ 1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000
+ 2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000
+ 3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696
+ 1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000
+ 2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000
+ 3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456
+ 1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000
+ 1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000
+ 1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937
+ 2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000
+ 2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953
+ 33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
+ 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
+ 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
+ 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
+ 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
+ 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
+ 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
+ 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
+ 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
+ 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
+ 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
+ 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
+ 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
+ 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
+ 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
+ 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 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 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
+ 2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000
+ 1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000
+ 1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000
+ 2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000
+ 4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000
+ 3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000
+ 4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000
+ 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1082 -2.5000 3.0000 23.0000
diff --git a/potentials/ffield.reax.ZnOH b/potentials/ffield.reax.ZnOH
new file mode 100644
index 0000000000000000000000000000000000000000..00d22a00c140742d478261910a8ac3ecba7cf783
--- /dev/null
+++ b/potentials/ffield.reax.ZnOH
@@ -0,0 +1,97 @@
+Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.
+ 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
+ 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
+ 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
+ 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 59.0626 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
+ Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000
+ 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000
+ -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000
+ -3.0614 2.1158 1.0338 6.2998 2.5791 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 6.2998 2.8793 0.0000 0.0000 0.0000
+ 6 ! 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 2 160.0000 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
+ 1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000
+ 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375
+ 1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000
+ 3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129
+ 0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000
+ 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000
+ 1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000
+11 ! 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 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770
+ 2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162
+ 3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000
+ 2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708
+ 2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000
+ 3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
+ 1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 2 1 2 2.1200 -3.5800 1.4500 19.5000
diff --git a/potentials/ffield.reax.cho b/potentials/ffield.reax.cho
index 63ef3622d9a7fd70a844c6923e7398c4a6318d4d..948773c921465bc880aced00e2c0f4c9deed44aa 100644
--- a/potentials/ffield.reax.cho
+++ b/potentials/ffield.reax.cho
@@ -1,4 +1,4 @@
-Reactive MD-force field: c/h/o combustion force field November 2006
+Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
@@ -37,7 +37,7 @@ Reactive MD-force field: c/h/o combustion force field November 2006
0.0000 !not used
0.0000 !not used
0.0000 !not used
- 1.0 !Version number
+ 0.0000 !not used
2.6962 !p(coa3)
3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e)
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
diff --git a/potentials/ffield.reax.rdx b/potentials/ffield.reax.rdx
index 2a7dfd3747c96def3ce08859f4f4a26b98b12f80..84e22bba685419fbf498396cea6d18437b4935e6 100644
--- a/potentials/ffield.reax.rdx
+++ b/potentials/ffield.reax.rdx
@@ -1,4 +1,4 @@
-Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN)
+Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter