Loading potentials/README.reax +23 −19 Original line number Diff line number Diff line Loading @@ -6,25 +6,29 @@ 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. 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. Loading
potentials/README.reax +23 −19 Original line number Diff line number Diff line Loading @@ -6,25 +6,29 @@ 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. 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.
