|From:||Eduardo Diniz <dududiniz94@...8...>|
|Date:||Tue, 15 May 2018 17:50:21 +0000|
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 )
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:
I'm looking for suggestions on how to handle this. Should I try to convert parameters to fit to the equation that lammps uses?