lammps

History

Stan Gerald Moore 37cb1ce30f Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local		2023-12-13 11:14:45 -07:00
..
AB	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
AuO	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
CHO	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
FC	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
FeOH3	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
HNS	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
RDX	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
VOH	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
ZnOH2	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
ci-reaxFF	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
water	whitespace	2021-10-13 18:25:13 -04:00
README	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
control.reax_c.rdx	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
control.reax_c.tatb	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
data.rdx	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
data.tatb	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
ffield.reax	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
in.reaxff.rdx	update standard examples for new style names	2021-07-21 22:52:43 -04:00
in.reaxff.rdx-shielded	update standard examples for new style names	2021-07-21 22:52:43 -04:00
in.reaxff.tatb	Rename compute to reaxff/atom	2023-11-21 11:19:47 -07:00
in.reaxff.tatb-shielded	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.rdx-shielded.g++.1	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.rdx-shielded.g++.4	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.rdx.g++.1	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.rdx.g++.4	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.tatb-shielded.g++.1	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.tatb-shielded.g++.4	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.tatb.g++.1	update standard examples for new style names	2021-07-21 22:52:43 -04:00
log.21Jul21.reaxff.tatb.g++.4	update standard examples for new style names	2021-07-21 22:52:43 -04:00

README

This directory contains input files for two short ReaxFF simulations
(RDX and TATB crystals) using the ReaxFF parameterization developed
for nitramines. The parameter file ffield.reax is the same as that in
subdirectory RDX (see below).  In addition, each subdirectory contains
validated parameter files for a particular published version of ReaxFF.

Disclaimer: Using these force fields for systems they have not been
explicitly trained against may produce unrealistic results.  Please
see the README file in each subdirectory for more detailed
information.

AB (Ammonia Borane): Weismiller, M.R.; van Duin, A.C.T.; Lee, J.;
Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492

Au_O (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404;
Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437

C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan,
M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters,
Phys. Rev. B 87, 104114 (2013).

CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard,
W.A. J. Phys. Chem. A 2008, 112, 1040-1053.

Fe_O_C_H (Fe/O/water): Aryanpour, M.; van Duin, A. C. T.; Kubicki,
J. D. J. Phys. Chem. A 2010, 114, 6298-6307

RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et
al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et
al. J. Phys. Chem. C, 2008, 112, 14645-14654.

Zn_O_H (Water/Zinc): Raymand, D.; van Duin, A. C. T.; Spangberg, D.;
Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10,
741-752.