[lammps-users] self- intermediate scattering function

everyone,
I want to calculate one model by computing self- intermediate scattering function,my question is whether LAMMPS can directly calculate the self-intermediate scattering function, and if so, how to set its commands?
Thanks.
Jerry

Hi Jerry

I do not think there are available commands for this task in LAMMPS. You are better off computing the scattering function in a post-processing step using a code such as dynasor (https://dynasor.materialsmodeling.org/)

HTH
Evangelos

Στις Δευ, 11 Ιαν 2021 στις 11:25 π.μ., ο/η 18817075150 <[email protected]> έγραψε:

Yep, there is no code to compute ISF. I was also looking for it. But you may try post processing with other tools.