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Re: [lammps-users] I don't find an appropriate pair_style to use with cvff
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Re: [lammps-users] I don't find an appropriate pair_style to use with cvff


From: Ray Shan <rshan@...1795...>
Date: Tue, 15 May 2018 18:28:33 +0000

Cvff is a class2 force field so you have to first build your LAMMPS executable with the CLASS2 package, then use the appropriate pair, bond, angle, dihedral, and improper style.

 

Ray

 

From: Eduardo Diniz <dududiniz94@...8...>
Date: Tuesday, May 15, 2018 at 10:50 AM
To: "lammps-users@lists.sourceforge.net" <lammps-users@lists.sourceforge.net>
Subject: [lammps-users] I don't find an appropriate pair_style to use with cvff

 

I'm trying to simulate a zeolite structure (MFI) with the cvff force field.

The equation to calculate nonbonded interactions for this force field is as follows:

 

E = Aij/r^12 - Bij/r^6
where Aij = sqrt( Ai * Aj )

            Bij = sqrt( Bi * Bj )

 

Looking in lammps documentation I couldn't find a pair style that uses this equation. The only that comes close is pair_style lj/cut:

 

E=4ε[(σ/r)¹²-(σ/r)⁶]

 

I'm looking for suggestions on how to handle this. Should I try to convert parameters to fit to the equation that lammps uses?