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

From: "Sridhar,S Arun Srikant" <ss3763@...1685...>
Date: Tue, 1 Aug 2017 15:11:20 +0000

Sorry "estimate thermodynamic properties"

From: Sridhar,S Arun Srikant
Sent: Tuesday, August 1, 2017 10:10:13 AM
To: Rosa Osorio;
Subject: Re: Problems with compass parameters

You have validate the force field by measuring thermodynamic properties (density, melting point, glass trainsition temperature) 


From: Rosa Osorio <gisepava@...8...>
Sent: Tuesday, August 1, 2017 9:59:15 AM
Subject: Re: [lammps-users] Problems with compass parameters
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.
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). 


Thank you very much

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