Hi,
I know this might not be appropriate to ask in this forum but I have exhausted all other ways.
I am planning to use OPLS potentials in LAMMPS to model a chlorofluoroalkane. I have all of the required parameters except for one group which is -(ClCF)- where a carbon is bonded to a chlorine and fluorine. I am not able to find any angle and dihedral parameters for this group. I have contacted the OPLS authors a couple of times but have not heard back from them.
Does anyone in the LAMMPS community know if these parameters are available? If not, has anyone modeled such a group using other potentials (other than Reaxff) in LAMMPS?
Thanks,
wee
Hi,
I know this might not be appropriate to ask in this forum but I have
exhausted all other ways.
i seriously doubt that.
I am planning to use OPLS potentials in LAMMPS to model a
chlorofluoroalkane. I have all of the required parameters except for one
group which is -(ClCF)- where a carbon is bonded to a chlorine and fluorine.
I am not able to find any angle and dihedral parameters for this group. I
have contacted the OPLS authors a couple of times but have not heard back
from them.
do a better search of the literature and study the "rules" for the
opls-aa forcefield more carefully. i am *certain* that there have been
publications for MD studies of compounds with these kinds of molecules
or reasonably similar ones that you can utilize.
Does anyone in the LAMMPS community know if these parameters are available?
If not, has anyone modeled such a group using other potentials (other than
Reaxff) in LAMMPS?
you should find similar parameters for all widely used force fields.
you probably just have to be a bit more creative when searching the
literature and not just look for exactly what you want to simulate,
but just compounds with similar fragments.
axel.