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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 15 May 2018 14:13:56 -0400



On Tue, May 15, 2018 at 1:50 PM, Eduardo Diniz <dududiniz94@...12...8...> wrote:

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?


​they are the same equation, just different partitioning of the constants. for as long as Ai, Aj, Bi, and Bj are != 0, you can convert between them. this is middle-school level calculus.

axel.


 


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.