diff --git a/potentials/README.reax b/potentials/README.reax index 34f77496e0..ea48680124 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -1,11 +1,11 @@ -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] +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 either the pair_styles reax and reax/c. For pair_style reax, the command should be as follows: -# reax args: hbcut hbnewflag tripflag precision +# reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 0 1 1.0e-6 except where described below. @@ -28,9 +28,12 @@ Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009). ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) This version requires hbnewflag = 1 -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 +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: Reactive MD-force field c/h/o combustion force field This version requires tripflag = 0 and hbnewflag = 1 @@ -39,12 +42,21 @@ This version requires tripflag = 0 and hbnewflag = 1 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.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.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.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.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. +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.