Bulk water simulation with pair_style reax/c

Dear all,

For bulk water simulation with pair_style reax/c which parameterization of the ReaxFF potential i.e which pair_coeff file would be more suitable to consider ? Although I know that this would be best if I do some trial and observe the result but in this mail list, I have found some discussion regarding this problem where Prof. Duin made some suggestion that van Duin et al., JPC-A 2010 parameterization are suitable for bulk water. In the lammps /potential directory I found ffield.reax.Fe_O_C_H which is ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307. Will the ffield.reax.Fe_O_C_H parameters be suitable for bulk water ?

Thanks for your attention.

Rajdeep.

Dear all,
For bulk water simulation with pair_style reax/c which parameterization of
the ReaxFF potential i.e which pair_coeff file would be more suitable to
consider ? Although I know that this would be best if I do some trial and
observe the result but in this mail list, I have found some discussion
regarding this problem where Prof. Duin made some suggestion that van Duin
et al., JPC-A 2010 parameterization are suitable for bulk water. In the
lammps /potential directory I found ffield.reax.Fe_O_C_H which is
ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.;
van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307.
Will the ffield.reax.Fe_O_C_H parameters be suitable for bulk water ?

the canonical source for ReaxFF parameter sets is adri van duin's home
page, not the LAMMPS distribution. unfortunately, only a proper set of
tests can confirm whether a parameter set is suitable for the specific
setup that you are interested in (following the suggestions from the
respective publications, of course). what if i told you "yes", but
mixed it up with some other parameter set and then it turns out to not
work and that i should have told you "no"?

axel.