Query

If I use

kspace_style ewald/n 0.00001

instead of

kspace_style ewald 0.00001

for pair style

pair_style buck/coul/long 11.0.

which one will bw more appropriate.

Omkar

Can you please answer what is the use of the syntax

kspace_modify gewald 0.24287

if I use it with

kspace_style ewald 0.00001

Omkar

Can anyone please answer what is the use of the syntax

kspace_modify gewald 0.24287

Will there be more accuracy in ewald summation if I use it with the syntax

kspace_style ewald 0.00001

Omkar

If I use

kspace_style ewald/n 0.00001

​there hasn't been a kspace_style called ewald/n in LAMMPS for more than
two years.​

instead of

kspace_style ewald 0.00001

for pair style

pair_style buck/coul/long 11.0.

which one will bw more appropriate.

​it is not the job of the mailing list to make scientific decisions for you.
read the documentation, understand the science, discuss with your adviser
(if needed), and make an informed choice.​

​axel​

Can anyone please answer what is the use of the syntax

kspace_modify gewald 0.24287

Will there be more accuracy in ewald summation if I use it with the syntax

kspace_style ewald 0.00001

​impossible to say from so limited information, but the explanation for it
is here:

​please note, that these parameters (or cutoffs) only control *numerical*
accuracy.​
if you model is bad or your parameters are bad, then no highly accurate
kspace settings will help you.

axel.