Dear Lammps user and developer.
I would like to carry out MD simulations consist of MoS2 in presence of various solvent like N-methylpyrrolidone (NMP), dimethyl sulfoxide (DMSO), dimethylformamide (DMF), methanol (MeOH), and water. Therefor, i would need reax.ff for Mo/S/C/H/O/N file for lammps. If anyone has reax.ff Mo/S/C/H/O/N file, please sent to me.
I will be too much grateful.
thanks.
Sunil Kumar
Dear Lammps user and developer.
I would like to carry out MD simulations consist of MoS2 in presence of various solvent like N-methylpyrrolidone (NMP), dimethyl sulfoxide (DMSO), dimethylformamide (DMF), methanol (MeOH), and water. Therefor, i would need reax.ff for Mo/S/C/H/O/N file for lammps. If anyone has reax.ff Mo/S/C/H/O/N file, please sent to me.
you need more than just support for the elements in question. please
keep in mind that while ReaxFF is parameterized with quantum chemistry
calculations and supports modeling of chemical reactions, the
resulting force fields are typically not very transferrable, but can
only used for similar types of compounds, that they were parameterized
for, so you need something rather specific.
that said, available ReaxFF force field parameterizations can be found
in the published literature and in the repository on Adri van Duin's
homepage at Penn State.
axel.