From bce258f009ba8f2344d6080a7d3850a47ae67c40 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Feb 2010 19:05:26 +0000
Subject: [PATCH] Added ReaxFF parameter files
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3815 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
potentials/README.reax | 30 ++++
potentials/ffield.reax | 2 +-
potentials/ffield.reax.budzien | 274 ++++++++++++++++++++++++++++++++
potentials/ffield.reax.cho | 123 ++++++++++++++
potentials/ffield.reax.mattsson | 183 +++++++++++++++++++++
potentials/ffield.reax.rdx | 156 ++++++++++++++++++
6 files changed, 767 insertions(+), 1 deletion(-)
create mode 100644 potentials/README.reax
create mode 100644 potentials/ffield.reax.budzien
create mode 100644 potentials/ffield.reax.cho
create mode 100644 potentials/ffield.reax.mattsson
create mode 100644 potentials/ffield.reax.rdx
diff --git a/potentials/README.reax b/potentials/README.reax
new file mode 100644
index 0000000000..daafd5f047
--- /dev/null
+++ b/potentials/README.reax
@@ -0,0 +1,30 @@
+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. The mapping from parameter files to publication is as follows:
+
+ffield.reax is the same as ffield.reax.mattson
+
+ffield.reax.mattsson: general-purpose hydrocarbon parameterization
+T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
+A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
+Classical Molecular Dynamics Simulation of Shocked Polymers ,"
+Phys. Rev. B, 81 054103 (2010).
+
+ffield.reax.budzien: PETN
+J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics
+Simulations of Shock Through a Single Crystal of Pentaerythritol
+Tetranitrate," J. Phys. Chem., 113 13142 (2009).
+
+ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
+RDX: (I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
+Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF
+Reactive Force Field, Journal of Physical Chemistry A 113, 10770-10778.
+(II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin, S. and Goddard, W.A.
+(2009) accepted for publication in J.Phys.Chem.A (HMX/TATB carbon
+cluster formation)
+
+ffield.reax.cho: c/h/o combustion force field November 2006
+CHO: 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.
diff --git a/potentials/ffield.reax b/potentials/ffield.reax
index 737c3c1ccf..5d372d73b5 100644
--- a/potentials/ffield.reax
+++ b/potentials/ffield.reax
@@ -1,4 +1,4 @@
-Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
+Reactive MD-force field
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
diff --git a/potentials/ffield.reax.budzien b/potentials/ffield.reax.budzien
new file mode 100644
index 0000000000..b101b016d3
--- /dev/null
+++ b/potentials/ffield.reax.budzien
@@ -0,0 +1,274 @@
+Reactive MD-force field: PETN
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.4514 !Overcoordination parameter
+ 10.8465 !Valency angle conjugation parameter
+ 3.0000 !Triple bond stabilisation parameter
+ 6.5000 !Triple bond stabilisation parameter
+ 0.0000 !C2-correction
+ 1.0701 !Undercoordination parameter
+ 9.0000 !Triple bond stabilisation parameter
+ 11.9083 !Undercoordination parameter
+ 13.3822 !Undercoordination parameter
+ 0.0000 !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)
+ 5.0891 !Valency angle conjugation parameter
+ 3.4807 !Overcoordination parameter
+ 9.1739 !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)
+ 0.2807 !Valency angle conjugation parameter
+ 8 ! 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 1.3646 4.0000 12.0000 1.9823 0.1749 0.8712 1.2394 4.0000
+ 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
+ 1.2611 0.0000 200.7713 5.7419 33.3951 11.9957 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
+ 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
+ -0.1000 0.0000 63.2739 3.8461 3.2540 1.0000 1.0698 0.0000
+ -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
+ 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
+ 0.9909 6.5561 58.4859 9.2294 1.6620 0.1882 0.9745 0.0000
+ -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2388 3.0000 14.0000 1.9324 0.1376 0.8922 1.1650 5.0000
+ 10.0667 7.8431 4.0000 32.4758 100.0000 6.7424 6.2435 2.0000
+ 1.0589 7.3542 131.6593 1.7889 3.0032 2.7652 0.9745 0.0000
+ -4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9647 2.0000 32.0600 2.0783 0.2176 1.0336 1.5386 6.0000
+ 9.9676 5.0812 4.0000 35.1648 112.1416 6.5000 8.2545 2.0000
+ 1.4703 9.4922 70.0338 8.5146 28.0801 8.5010 0.9745 0.0000
+ -10.0773 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5331 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
+ Al 2.1892 3.0000 26.9820 1.8538 0.1913 0.8009 -1.6836 3.0000
+ 12.9825 3.7103 3.0000 0.0076 16.5151 2.1431 6.4606 0.0000
+ -1.0000 0.0000 67.5458 49.8470 0.0972 0.0000 0.8563 0.0000
+ -6.0000 2.9933 1.0338 3.0000 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
+ 23 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 142.2067 113.7374 66.5758 0.1668 -1.1231 1.0000 44.0187 0.4319
+ 0.0830 -0.2086 8.6394 1.0000 -0.0940 6.6753 1.0000 0.0000
+ 1 2 163.7782 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5956
+ 12.1068 1.0000 0.0000 1.0000 -0.0097 8.6352 0.0000 0.0000
+ 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
+ 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
+ 1 3 167.2167 114.1224 81.3938 -0.5005 -0.2883 1.0000 18.6939 0.4977
+ 1.2418 -0.2763 7.0279 1.0000 -0.1626 4.6449 0.0000 0.0000
+ 3 3 98.8742 158.1100 40.0000 0.1389 -0.1442 1.0000 25.0595 0.4995
+ 0.8169 -0.2716 7.8369 1.0000 -0.1064 6.5523 1.0000 0.0000
+ 1 4 130.0685 158.5881 70.9892 0.0060 -0.1875 1.0000 35.0000 0.3618
+ 0.0115 -0.3456 7.0651 1.0000 -0.1415 5.1668 1.0000 0.0000
+ 3 4 107.8111 182.8827 40.0000 0.5261 -0.1944 1.0000 35.0000 0.2000
+ 0.8345 -0.3263 7.0000 1.0000 -0.1106 6.0520 1.0000 0.0000
+ 4 4 156.5641 77.2208 167.3656 0.1363 -0.1440 1.0000 12.0000 0.5393
+ 0.0570 -0.1873 10.5092 1.0000 -0.0844 4.9761 1.0000 0.0000
+ 2 3 215.7763 0.0000 0.0000 -0.5428 0.0000 1.0000 6.0000 1.6190
+ 4.7086 1.0000 0.0000 1.0000 -0.0665 5.1983 0.0000 0.0000
+ 2 4 223.8889 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.4579
+ 10.4022 1.0000 0.0000 1.0000 -0.0661 6.0356 0.0000 0.0000
+ 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530
+ 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000
+ 2 5 128.6090 0.0000 0.0000 -0.5555 0.0000 1.0000 6.0000 0.4721
+ 10.8735 1.0000 0.0000 1.0000 -0.0242 9.1937 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 3 7 125.7186 0.0000 0.0000 -0.0108 -0.3000 1.0000 36.0000 0.0217
+ 0.0382 -0.3500 25.0000 1.0000 -0.0841 8.7575 1.0000 0.0000
+ 1 7 115.8808 0.0000 0.0000 -0.9287 -0.3000 1.0000 36.0000 0.4153
+ 0.5621 -0.3500 25.0000 1.0000 -0.0590 4.9250 1.0000 0.0000
+ 4 7 90.4024 0.0000 0.0000 0.6578 -0.3000 1.0000 36.0000 0.2757
+ 0.3123 -0.3500 25.0000 1.0000 -0.0412 5.4111 1.0000 0.0000
+ 2 7 127.3523 0.0000 0.0000 -0.0392 -0.3000 1.0000 36.0000 0.0533
+ 0.2472 -0.3500 25.0000 1.0000 -0.0925 5.0000 1.0000 0.0000
+ 7 7 48.8623 0.0000 0.0000 -0.4178 -0.3000 0.0000 16.0000 0.3972
+ 0.1283 -0.4197 14.3085 1.0000 -0.1294 6.3838 0.0000 0.0000
+ 14 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0410 1.7521 10.3075 1.0334 -1.0000 -1.0000
+ 2 3 0.0393 1.7873 10.5574 0.8775 -1.0000 -1.0000
+ 2 4 0.0495 1.7155 10.5841 1.0011 -1.0000 -1.0000
+ 1 3 0.1146 1.9102 9.6844 1.3551 1.1219 1.1321
+ 1 4 0.1460 1.7657 9.9620 1.3434 1.1803 1.1130
+ 3 4 0.0994 1.8754 10.2664 1.2725 1.1046 0.9429
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 3 7 0.1000 1.7303 10.5371 1.6278 -1.0000 -1.0000
+ 1 7 0.1900 1.9000 10.1473 1.6600 -1.0000 -1.0000
+ 4 7 0.1074 1.7000 10.1626 1.3335 -1.0000 -1.0000
+ 2 7 0.0515 1.8072 11.0758 1.5063 -1.0000 -1.0000
+ 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031
+ 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000
+ 99 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 73.9461 32.5133 0.9462 0.0000 0.1780 10.5736 1.0400
+ 1 1 2 70.6814 14.3470 5.3791 0.0000 0.0058 0.0000 1.0400
+ 2 1 2 76.7511 14.4234 3.3613 0.0000 0.0127 0.0000 1.0400
+ 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 58.3933 11.1817 4.0095 0.0000 0.5040 10.0000 1.0683
+ 3 1 3 79.1659 45.0000 1.3710 0.0000 0.5040 0.0000 1.0683
+ 1 1 4 58.5570 22.9823 1.7699 0.0000 0.5040 10.0000 1.0683
+ 3 1 4 71.8297 32.0036 2.8362 0.0000 0.5040 0.0000 1.0683
+ 4 1 4 88.9289 17.8225 0.6509 0.0000 0.5040 0.0000 1.0683
+ 2 1 3 52.2377 11.7910 7.4347 0.0000 0.8817 0.0000 1.0400
+ 2 1 4 66.7848 20.0781 3.2493 0.0000 0.8817 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 89.3429 44.3536 0.6873 0.0000 0.8209 0.0000 1.0422
+ 1 3 3 80.9125 45.0000 0.2688 0.0000 0.8209 0.0000 1.0422
+ 1 3 4 76.2335 9.0759 6.1320 0.0000 0.8209 0.0000 1.0422
+ 3 3 3 87.8004 20.3951 2.0002 -10.0000 0.8209 0.0000 1.0422
+ 3 3 4 86.3737 23.8196 1.9027 0.0000 0.8209 0.0000 1.0422
+ 4 3 4 69.4285 44.7630 2.1367 0.0000 0.8209 0.0000 1.0422
+ 1 3 2 76.9669 41.5636 0.7950 0.0000 0.4420 0.0000 1.0400
+ 2 3 3 77.0499 5.6157 7.5000 0.0000 0.4420 0.0000 1.0400
+ 2 3 4 77.1454 45.0000 1.9924 0.0000 0.4420 0.0000 1.0400
+ 2 3 2 80.0246 12.7196 4.7459 0.0000 0.2768 0.0000 1.0400
+ 1 4 1 65.3740 8.1740 0.8938 0.0000 1.3684 0.0000 1.0686
+ 1 4 3 89.5500 27.4315 1.4132 0.0000 1.3684 0.0000 1.0686
+ 1 4 4 76.9932 28.8033 1.7703 0.0000 1.3684 0.0000 1.0686
+ 3 4 3 75.3010 32.6234 1.1339 -13.2118 1.3684 0.0000 1.0686
+ 3 4 4 88.3613 45.0000 0.6312 -0.9193 1.3684 0.0000 1.0686
+ 4 4 4 71.8573 34.0804 3.0431 0.0000 1.3684 0.0000 1.0686
+ 1 4 2 90.0000 32.4158 1.0529 0.0000 0.2065 0.0000 1.0445
+ 2 4 3 83.5629 42.8281 1.6511 0.0000 0.2065 0.0000 1.0445
+ 2 4 4 76.0974 15.5545 3.6730 0.0000 0.2065 0.0000 1.0445
+ 2 4 2 53.1308 9.9577 5.2535 0.0000 0.2807 0.0000 3.0000
+ 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 3 7 90.0000 9.6286 3.2827 0.0000 1.0000 0.0000 1.1000
+ 3 3 7 43.6647 40.0000 5.0000 0.0000 1.0000 0.0000 2.0166
+ 3 7 3 44.6561 38.0442 2.4731 0.0000 1.0000 0.0000 2.9818
+ 2 1 7 80.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 1 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 1 7 1 85.0000 40.0000 1.1464 0.0000 1.0000 0.0000 2.0191
+ 2 4 7 70.0000 25.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 4 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 4 7 4 49.1319 27.6649 3.6319 0.0000 1.0000 0.0000 2.8783
+ 7 3 7 31.5896 13.7247 5.0000 0.0000 1.0000 0.0000 2.9866
+ 7 4 7 80.3242 40.0000 5.0000 0.0000 1.0000 0.0000 1.4147
+ 1 7 2 69.7915 24.1030 0.8107 0.0000 1.0000 0.0000 1.5000
+ 2 7 2 69.0938 40.0000 0.6513 0.0000 1.0000 0.0000 1.1000
+ 2 7 3 63.8918 36.1946 1.4757 0.0000 1.0000 0.0000 2.1056
+ 2 7 4 78.3632 19.2322 1.5955 0.0000 1.0000 0.0000 1.5000
+ 3 7 4 67.0745 37.6673 1.4614 0.0000 1.0000 0.0000 1.1000
+ 1 7 3 71.0541 29.4591 0.8520 0.0000 1.0000 0.0000 1.1000
+ 1 7 4 71.1428 32.9676 0.9187 0.0000 1.0000 0.0000 1.1000
+ 1 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 3 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 4 1 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 1 4 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 4 3 7 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.0500
+ 7 1 7 50.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 7 2 1 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 7 2 2 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 7 2 3 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 7 2 4 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 7 2 7 0.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.1000
+ 3 7 7 24.7294 2.1936 1.8857 0.0000 1.0000 0.0000 1.1000
+ 2 7 7 48.7851 40.0000 5.0000 0.0000 1.0000 0.0000 1.3503
+ 1 7 7 26.2759 2.3895 1.0406 0.0000 1.0000 0.0000 1.1505
+ 4 7 7 26.2759 0.2500 1.0000 0.0000 1.0000 0.0000 1.1505
+ 1 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 3 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 4 2 7 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.5000
+ 23 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
+ 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
+ 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 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 3 0 -0.0020 83.7039 0.5032 -4.4955 -2.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 3 0 0.0002 150.0000 0.0002 -5.1965 0.0000 0.0000 0.0000
+ 0 1 4 0 -0.3338 150.0000 0.4498 -6.6900 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.9343 144.4475 -0.3610 -8.2060 -2.0000 0.0000 0.0000
+ 0 4 4 0 -2.0000 150.0000 -1.5000 -5.3739 -2.0000 0.0000 0.0000
+ 0 1 1 0 0.0930 22.6165 0.0002 -8.9043 -1.0000 0.0000 0.0000
+ 4 1 4 4 -2.0000 10.0000 -1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 0 1 5 0 4.0885 78.7058 0.1174 -2.1639 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0170 -56.0786 0.6132 -2.2092 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 1 1 3 3 -0.0002 80.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 80.0000 -1.5000 -3.1276 -2.0000 0.0000 0.0000
+ 3 1 3 3 -0.1249 61.1242 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.0000 -5.0000 2.9784 2.8122
+ 3 2 4 1.8329 -5.0000 2.9784 2.8122
+ 4 2 3 1.2590 -5.0000 2.9784 2.8122
+ 4 2 4 1.7312 -5.0000 2.9784 2.8122
+ 3 2 5 2.6644 -3.9547 2.9784 2.8122
+ 4 2 5 4.0476 -5.7038 2.9784 2.8122
+ 5 2 3 2.1126 -4.5790 2.9784 2.8122
+ 5 2 4 2.2066 -5.7038 2.9784 2.8122
+ 5 2 5 1.9461 -4.0000 2.9784 2.8122
diff --git a/potentials/ffield.reax.cho b/potentials/ffield.reax.cho
new file mode 100644
index 0000000000..f6dde26a40
--- /dev/null
+++ b/potentials/ffield.reax.cho
@@ -0,0 +1,123 @@
+Reactive MD-force field: c/h/o combustion force field November 2006
+ 39 ! Number of general parameters
+ 50.0000 !p(boc1)
+ 9.5469 !p(boc2)
+ 26.5405 !p(coa2)
+ 1.5105 !p(trip4)
+ 6.6630 !p(trip3)
+ 0.0000 !kc2
+ 1.0588 !p(ovun6)
+ 4.6000 !p(trip2)
+ 12.1176 !p(ovun7)
+ 13.3056 !p(ovun8)
+ -70.1292 !p(trip1)
+ 0.0000 !Lower Taper-radius (swa)
+ 10.0000 !Upper Taper-radius (swb)
+ 0.0000 !not used
+ 33.8667 !p(val7)
+ 6.0891 !p(lp1)
+ 1.0563 !p(val9)
+ 2.0384 !p(val10)
+ 6.1431 !not used
+ 6.9290 !p(pen2)
+ 0.3989 !p(pen3)
+ 3.9954 !p(pen4)
+ 0.0000 !not used
+ 5.7796 !p(tor2)
+ 10.0000 !p(tor3)
+ 1.9487 !p(tor4)
+ 0.0000 !not used
+ 2.1645 !p(cot2)
+ 1.5591 !p(vdW1)
+ 0.1000 !Cutoff for bond order*100 (cutoff)
+ 2.1365 !p(coa4)
+ 0.6991 !p(ovun4)
+ 50.0000 !p(ovun3)
+ 1.8512 !p(val8)
+ 0.0000 !not used
+ 0.0000 !not used
+ 0.0000 !not used
+ 1.0 !Version number
+ 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.
+ ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
+ p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
+ 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
+ 6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1)
+ p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
+ 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
+ 3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
+ 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
+ 18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
+ 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 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 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
+ 26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
+ 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
+ 1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
+ 3 2 3 1.9682 -4.4628 1.7976 3.0000
diff --git a/potentials/ffield.reax.mattsson b/potentials/ffield.reax.mattsson
new file mode 100644
index 0000000000..5d372d73b5
--- /dev/null
+++ b/potentials/ffield.reax.mattsson
@@ -0,0 +1,183 @@
+Reactive MD-force field
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 127.8302 !Valency angle conjugation parameter
+ 3.0000 !Triple bond stabilisation parameter
+ 6.5000 !Triple bond stabilisation parameter
+ 0.0000 !C2-correction
+ 1.0496 !Undercoordination parameter
+ 9.0000 !Triple bond stabilisation parameter
+ 11.5054 !Undercoordination parameter
+ 13.4059 !Undercoordination parameter
+ 0.0000 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 7.0994 !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)
+ 2.0038 !Valency angle conjugation parameter
+ 0.6121 !Overcoordination parameter
+ 1.2172 !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)
+ 3.6942 !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 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000
+ 9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000
+ 1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000
+ -2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000
+ 9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
+ -0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000
+ -13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000
+ 10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000
+ 0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000
+ -3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000
+ 10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000
+ 1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000
+ -4.2059 2.6491 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
+ 15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
+ 0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
+ 1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969
+ 17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000
+ 2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816
+ 8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000
+ 1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796
+ 0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000
+ 3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704
+ 0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000
+ 1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415
+ 0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000
+ 3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000
+ 0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000
+ 4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229
+ 0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000
+ 2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143
+ 4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000
+ 2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178
+ 7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
+ 2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
+ 2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
+ 1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
+ 1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
+ 3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
+ 50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
+ 1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
+ 2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400
+ 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 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880
+ 3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880
+ 1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880
+ 3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880
+ 4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880
+ 2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500
+ 2 1 4 68.9632 16.3575 3.1449 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783
+ 1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783
+ 1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783
+ 3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783
+ 3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783
+ 4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783
+ 1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500
+ 2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500
+ 2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500
+ 1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500
+ 3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500
+ 2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500
+ 2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500
+ 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
+ 1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
+ 2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 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 3 0 5.0520 16.7344 0.5590 -3.0181 -2.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 3 0 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000
+ 0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000
+ 0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000
+ 4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.0431 -6.6813 3.5000 1.7295
+ 3 2 4 1.6740 -10.9581 3.5000 1.7295
+ 4 2 3 1.4889 -9.6465 3.5000 1.7295
+ 4 2 4 1.8324 -8.0074 3.5000 1.7295
+ 3 2 5 2.6644 -3.9547 3.5000 1.7295
+ 4 2 5 4.0476 -5.7038 3.5000 1.7295
+ 5 2 3 2.1126 -4.5790 3.5000 1.7295
+ 5 2 4 2.2066 -5.7038 3.5000 1.7295
+ 5 2 5 1.9461 -4.0000 3.5000 1.7295
diff --git a/potentials/ffield.reax.rdx b/potentials/ffield.reax.rdx
new file mode 100644
index 0000000000..2a7dfd3747
--- /dev/null
+++ b/potentials/ffield.reax.rdx
@@ -0,0 +1,156 @@
+Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN)
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.4514 !Overcoordination parameter
+ 30.0000 !Valency angle conjugation parameter
+ 216.4305 !Triple bond stabilisation parameter
+ 12.4838 !Triple bond stabilisation parameter
+ 0.0000 !C2-correction
+ 1.0701 !Undercoordination parameter
+ 7.5000 !Triple bond stabilisation parameter
+ 11.9083 !Undercoordination parameter
+ 13.3822 !Undercoordination parameter
+ -10.4637 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 3.5895 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.0283 !Double bond/angle parameter: overcoord
+ 0.0570 !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)
+ 5.2216 !Valency angle conjugation parameter
+ 3.4021 !Overcoordination parameter
+ 38.5241 !Overcoordination parameter
+ 2.1533 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 2.0000 !Version number
+ 6.5560 !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 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000
+ 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
+ 1.2104 0.0000 183.7012 5.7419 33.3951 11.9957 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
+ 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
+ -0.1000 0.0000 58.4228 3.8461 3.2540 1.0000 1.0698 0.0000
+ -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
+ 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
+ 0.9909 14.9473 69.2812 9.1371 1.6258 0.1863 0.9745 0.0000
+ -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2450 3.0000 14.0000 1.9951 0.1088 1.0512 1.1911 5.0000
+ 9.9303 7.8431 4.0000 32.4758 100.0000 6.7768 6.8035 2.0000
+ 1.0636 0.1045 128.0119 2.1604 2.9464 2.5181 0.9745 0.0000
+ -4.0959 2.0047 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 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283
+ 0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000
+ 1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921
+ 12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000
+ 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
+ 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
+ 1 3 164.0476 117.4881 72.1261 -0.6031 -0.1795 1.0000 14.9755 0.5413
+ 1.2626 -0.3063 7.0000 1.0000 -0.1588 4.5000 0.0000 0.0000
+ 3 3 110.4748 155.6441 40.0000 0.1150 -0.1054 1.0000 28.5221 0.2000
+ 0.9590 -0.2635 8.5715 1.0000 -0.1007 6.8548 1.0000 0.0000
+ 1 4 130.7147 175.2276 97.2523 -0.0368 -0.4942 1.0000 26.7545 0.5133
+ 0.3296 -0.3653 7.0000 1.0000 -0.1171 5.1025 1.0000 0.0000
+ 3 4 85.4950 114.0081 70.1453 0.5778 -0.1070 1.0000 16.6611 0.2339
+ 0.3474 -0.1948 8.3762 1.0000 -0.1089 5.8148 1.0000 0.0000
+ 4 4 157.7518 67.1322 160.9732 -0.5869 -0.1824 1.0000 12.0000 0.7136
+ 0.8204 -0.1657 10.6490 1.0000 -0.0967 4.5976 1.0000 0.0000
+ 2 3 224.3076 0.0000 0.0000 -0.6280 0.0000 1.0000 6.0000 1.0000
+ 5.0050 1.0000 0.0000 1.0000 -0.0512 5.1982 0.0000 0.0000
+ 2 4 212.1772 0.0000 0.0000 -0.3585 0.0000 1.0000 6.0000 0.3316
+ 10.4316 1.0000 0.0000 1.0000 -0.0658 6.4545 0.0000 0.0000
+ 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.0464 1.8296 10.1311 1.0029 -1.0000 -1.0000
+ 2 3 0.0375 1.7275 10.8037 0.8813 -1.0000 -1.0000
+ 2 4 0.0509 1.7672 10.4261 0.9990 -1.0000 -1.0000
+ 1 3 0.1036 1.8869 9.5668 1.3590 1.1099 1.1534
+ 1 4 0.1971 1.7356 10.0734 1.2754 1.2113 1.1172
+ 3 4 0.0535 1.6709 10.8180 1.2968 1.1416 1.0167
+ 42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400
+ 1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400
+ 2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400
+ 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 65.3104 6.3897 7.5000 0.0000 0.2000 10.0000 1.8525
+ 3 1 3 71.9855 28.5708 6.4252 0.0000 0.2000 0.0000 1.8525
+ 1 1 4 65.8892 45.0000 1.6598 0.0000 0.2000 10.0000 1.8525
+ 3 1 4 73.1057 25.8227 4.2145 0.0000 0.2000 0.0000 1.8525
+ 4 1 4 65.8759 40.9838 2.4369 0.0000 0.2000 0.0000 1.8525
+ 2 1 3 56.3039 17.3681 5.3095 0.0000 0.9110 0.0000 1.0400
+ 2 1 4 71.5505 11.1820 3.7129 0.0000 0.9110 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 72.3642 37.8942 1.1566 0.0000 0.7472 0.0000 1.2639
+ 1 3 3 90.0000 45.0000 0.5719 0.0000 0.7472 0.0000 1.2639
+ 1 3 4 70.4313 14.4055 7.1593 0.0000 0.7472 0.0000 1.2639
+ 3 3 3 83.8833 23.3345 2.3433 -10.0000 0.7472 0.0000 1.2639
+ 3 3 4 84.0407 45.0000 1.0695 0.0000 0.7472 0.0000 1.2639
+ 4 3 4 73.9966 24.4410 5.2760 0.0000 0.7472 0.0000 1.2639
+ 1 3 2 89.1394 37.0874 0.3849 0.0000 3.0000 0.0000 1.2618
+ 2 3 3 80.7068 5.0854 5.7151 0.0000 3.0000 0.0000 1.2618
+ 2 3 4 76.0238 45.0000 0.8637 0.0000 3.0000 0.0000 1.2618
+ 2 3 2 82.3474 13.5165 3.4896 0.0000 0.3596 0.0000 1.3307
+ 1 4 1 68.4330 19.3525 2.1625 0.0000 1.7325 0.0000 1.0440
+ 1 4 3 86.2893 37.5587 1.2660 0.0000 1.7325 0.0000 1.0440
+ 1 4 4 74.2404 12.0547 7.5000 0.0000 1.7325 0.0000 1.0440
+ 3 4 3 78.5566 43.8492 1.3351 -26.1471 1.7325 40.0000 1.0440
+ 3 4 4 77.4239 33.7297 1.7944 -0.9193 1.7325 0.0000 1.0440
+ 4 4 4 64.9107 17.5558 7.5000 0.0000 1.7325 0.0000 1.0440
+ 1 4 2 90.0000 32.0540 0.7195 0.0000 0.5355 0.0000 2.5279
+ 2 4 3 84.1185 45.0000 1.3826 0.0000 0.5355 0.0000 2.5279
+ 2 4 4 78.7133 24.6250 3.8202 0.0000 0.5355 0.0000 2.5279
+ 2 4 2 56.3036 14.1532 3.3914 0.0000 0.2000 0.0000 2.1689
+ 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
+ 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
+ 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 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 3 0 -0.0002 85.8794 0.3236 -3.8134 -2.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 3 0 -0.9667 116.4743 0.0002 -4.9422 0.0000 0.0000 0.0000
+ 0 1 4 0 -0.0069 150.0000 0.4891 -7.4921 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.6745 56.6301 -0.0008 -4.5064 -2.0000 0.0000 0.0000
+ 0 4 4 0 1.1253 75.3447 0.0080 -9.0000 -2.0000 0.0000 0.0000
+ 0 1 1 0 0.0930 18.5962 0.0002 -9.0000 -1.0000 0.0000 0.0000
+ 4 1 4 4 -2.0000 20.8732 -1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 1 1 3 3 -0.0002 21.5452 0.1727 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 79.3777 -1.5000 -5.2139 -2.0000 0.0000 0.0000
+ 3 1 3 3 -1.3476 22.4932 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.0000 -5.0000 3.0000 3.0000
+ 3 2 4 1.7753 -5.0000 3.0000 3.0000
+ 4 2 3 1.3884 -5.0000 3.0000 3.0000
+ 4 2 4 1.6953 -4.0695 3.0000 3.0000
--
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