forked from lijiext/lammps
30 lines
1.1 KiB
Plaintext
30 lines
1.1 KiB
Plaintext
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.
|