|From:||Rosa Osorio <gisepava@...8...>|
|Date:||Thu, 27 Jul 2017 21:55:39 +0000|
Dear lammps users
I'm building different liquid solvents using the COMPASS force field with the lammps / tools / msi2lmp / compass_published.frc folder. However, the lammps library does not have the LJ parameters of many molecules. I would like to know the LJ parameters of oxygen, sulfur and nitrogen in furan, thiophene and pyridine respectively.
Thank you very much