Ewald Parameters

Hi,

Just a quick question. I want to use the same Ewald setting as show in the reference “using the particle-mesh Ewald method with a mesh width of 0.12 nm and an interpolation order of 4” But I do not know how to set these parameters after I read the manual carefully.

I really appreciate for any help!

Regards,

Hongru

Hi,

Just a quick question. I want to use the same Ewald setting as show in the reference “using the particle-mesh Ewald method with a mesh width of 0.12 nm and an interpolation order of 4” But I do not know how to set these parameters after I read the manual carefully.

LAMMPS does not have a Particle-Mesh Ewald (PME) implemented. You can either have a plain Ewald summation (slow for large systems) or a Particle-Particle Particle-Mesh (PPPM) summation. The latter is closer to PME, and you can set its parameters individually via the kspace_modify command.

please try reading the manual more carefully.

axel.

Hi Axel,

Thanks again!

One more question do you have any idea about the unite of PPPM mesh? Is it a distance unit?

Best,

Hongru

Hongru Ding, Graduate Student

Department of Mechanical Engineering

The University of Texas at Austin

Group: http://zheng.engr.utexas.edu

Hi Axel,

Thanks again!

One more question do you have any idea about the unite of PPPM mesh? Is it a distance unit?

it is unitless. those are the number of grid points in each direction.

axel.

Thank you so much, Axel!

Best,

Hongru

Hongru Ding, Graduate Student

Department of Mechanical Engineering

The University of Texas at Austin

Group: http://zheng.engr.utexas.edu