Re: [lammps-users] Problems with compass parameters

[Rosa Osorio <gisepava@...8...>]

Dear lammps users

Looking for parameters to develop simulation on furano, tiofeno and piridina with COMPASS force field, i found a force field named pcff. The COMPASS force field usually fits well, but does not have many parameters.  According to the literature pcff is a previous
 version of COMPASS. So do you know if is possible to take pcff Lennard-Jones parameters and replace it over the nonexistent COMPASS parameters. I mean is right to join pcff and COMPASS parameters on a same molecule? Thanks for your time.
Rosa

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De: Axel Kohlmeyer <akohlmey@...24...>
Enviado: jueves, 27 de julio de 2017 5:32:04 p. m.
Para: Rosa Osorio
Cc: LAMMPS Users Mailing List
Asunto: Re: [lammps-users] Problems with compass parameters

 

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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