forked from lijiext/lammps
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README | ||
data.CHO | ||
ffield.reax.cho | ||
in.CHO | ||
lmp_control | ||
log.reaxc.CHO.1Feb14.linux.1 | ||
log.reaxc.CHO.1Feb14.linux.4 | ||
param.qeq |
README
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. Hydrocarbon oxidation C/H/O: The follow information is reproduced from: "Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053." - To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the following systems: (a) dissociation energies for various bonds containing carbon, oxygen, and hydrogen. The ground state structure was obtained through full geometry optimization. Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates. Optimization was also performed for the various angles and torsions associated with C/H/O interactions.