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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 27 Jul 2017 18:32:04 -0400



On Jul 27, 2017 17:56, "Rosa Osorio" <gisepava@...8...> wrote:

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.


LAMMPS can only bundle compass force field parameters described in scientific publications. Many others are only available under a commercial license from biovia (formerly accelrys). 

Axel


Thank you very much


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