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[lammps-users] Problems with compass parameters
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[lammps-users] Problems with compass parameters


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