1- I did not find any articles about MD simulation of ionic crystals by LAMMPS such as Tio2 or Al2o3. I am going to use LAMMPS for this matter; However , I am uncertain about LAMMPS. please tell me what you know more?
2- fix RDF command is not suitable for local structure analysis. So, Is there any command for " local structure analysis" by LAMMPS for identification of SRO (short range order) structures? I know that Heycut Anderson (HA ) method is a welknown method for this analysis.Is there HA analysis in LAMMPS package?
1- I did not find any articles about MD simulation of ionic crystals
by LAMMPS such as Tio2 or Al2o3. I am going to use LAMMPS for this
matter; However , I am uncertain about LAMMPS. please tell me what you
know more?
this question is near impossible to answer. whether LAMMPS is suitable
or not, depends very much on what kind of properties you want to study
and what level of accuracy you expect. for the most part you _fist_
have to research the literature and check if there are suitable
potential parameter sets for those compounds and _then_ if the
corresponding functional forms are implemented into LAMMPS.
2- fix RDF command is not suitable for local structure analysis. So,
Is there any command for " local structure analysis" by LAMMPS for
identification of SRO (short range order) structures? I know that
Heycut Anderson (HA ) method is a welknown method for this analysis.Is
there HA analysis in LAMMPS package?
what LAMMPS can do, is clearly documented in the on-line documentation.
so what you see is what you get. if you want something else, you would
have to program it yourself (a significant number of features in LAMMPS
have been programmed this way, i.e. because somebody needed something).
a lot of analysis can be done in post-processing and with additional
software. (by the way: it would help enormously giving proper answers,
if you would quote people's names correctly. google comes up empty on
"Heycut Anderson", but "Honeycutt Andersen" works well. )
Local structure commands include compute centro/atom and compute cna/atom
and compute coord/atom. Never heard of HA analysis - LAMMPS doesn't
currently do it.
)