[lammps-users] pair_modify

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1

Hi,

i’m running a calculation that requires a hybrid potential, in particular a LJ and an EAM potential.

To minimize the system, i understand it’s highly recommended to use a LJ that goes to zero at the
cutoff. To insure this, one can use the pair_modify command in the form:

pair_modify shift yes

Does the shifting also works if the pair_style is hybrid? I mean, will LAMMPS “pick up” the LJ
defined in the pair_style?

To be more precise, these are the commands i’m using:

pair_style hybrid lj/cut 8.0 eam
pair_coeff 1 1 eam niu3
pair_coeff 1 2 lj/cut 0.023049 2.852
pair_coeff 2 2 lj/cut 0.002413 3.4
pair_modify shift yes

Thanks
Miguel

2

Does the shifting also works if the pair_style is hybrid? I mean, will LAMMPS "pick up" the LJ
defined in the pair_style?

yes - the settings are passed thru to the sub-styles

Steve