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:
http://lammps.sandia.gov/doc/kspace_modify.html
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.