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