lammps/examples/reax/Fe_O_H3ce83810eff4lammm-master-deprecated
lammps/examples/reax/Fe_O_H
3ce83810eff4lammm-master-deprecated
Fe_O_H
Fe_O_H
README
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.
Fe/O/H
The follow information is reproduced from: "Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307" - The initial force field parameters for the Fe-Fe parameters were taken from an earlier force field development project on bulk-iron metal, based on DFT-calculations on antiferromagnetic BCC and FCC. The DFT data can be found in Ref 31 of the above-mentioned manuscript. The O/H parameters were taken from the ReaxFF bulk water description. The Fe/Fe and O/H parameters were kept fixed to these initial values, whereas the Fe/O parameters were reoptimized against the quantum mechanical results presented in the above-mentioned manuscript. - Detailed information on the force field parameters is given in the supporting information of the above mentioned manuscript.
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