Dear LAMMPS users,
Hope this email finds you well. I want to simulate the Nitrogen doped in graphene sheet by LAMMPS software. I want to get an output related to Electrical properties of N doped graphene. Do you know any code or any way that I can get such a kind of output? I searched through the papers but I didn’t find something helpful. Please let me know if you have any reference if it is possible so that I can read more toward this issue.
Regards,
Mohammad Shahriar Hooshmand
Dear LAMMPS users,
Hope this email finds you well. I want to simulate the Nitrogen doped in graphene sheet by LAMMPS software. I want to get an output related to Electrical properties of N
Which electrical properties and by which method do you want to compute?
doped graphene. Do you know any code or any way that I can get such a kind of output? I searched through the papers but I didn’t find something helpful. Please let me know if you have any reference if it is possible so that I can read more toward this issue.
Please talk to your adviser. You obviously seem to need much more help than a mailing list can ever provide. Especially with finding publications relevant to your research.
Axel.
Actually there is no publication in this field that explains about getting an electrical property output out of LAMMPS and someone can help me who is familiar with all capabilities of LAMMPS. In fact, my question is right regarded to LAMMPS facilities and its applications. I need to measure any related electrical property that can be achieved as an output by LAMMPS and leads me to a quantity related to Conductivity or other electronic property. I wonder to know if I can use LAMMPS for such a kind of purpose or not.
Actually there is no publication in this field that explains about getting
an electrical property output out of LAMMPS and someone can help me who is
familiar with all capabilities of LAMMPS. In fact, my question is right
regarded to LAMMPS facilities and its applications. I need to measure any
related electrical property that can be achieved as an output by LAMMPS and
leads me to a quantity related to Conductivity or other electronic property.
I wonder to know if I can use LAMMPS for such a kind of purpose or not.
this is the wrong approach. you *first* have to define which
electronic properties you are interested in. *that* determines which
method you need to use, and *then* - and only then - you can start
looking for which software implements the methods you need.
starting with the code is plain wrong. in many cases you can compute
properties with post processing based on existing facilities. of
course, you also need to consider that many electronic properties
require the calculation of the electronic structure, which can be
somewhat difficult with a classical model.
axel.
Many thanks for your response. Do you know any useful reference except of LAMMPS user manual which can help researchers learn more about how to use LAMMPS for simulating their models? I can’t find useful and strong reference so that I can self study it and learn how to apply each feature of LAMMPS software.
Many thanks for your response. Do you know any useful reference except of
LAMMPS user manual which can help researchers learn more about how to use
LAMMPS for simulating their models? I can't find useful and strong reference
the LAMMPS manual explains how to *use* LAMMPS's *features*, but it
does not (and *should* not) explain how molecular dynamics works. that
is what you should gather from text books, lectures and tutorials, as
these are independent from the implementation. advanced details should
be gathered from the publications referenced in the individual manual
pages and so on.
there are plenty of applicable text books, since MD is not exactly a
new method and it is based on classical and statistical mechanics
which predates computer simulations. the ones that i cut my teeth with
are Goldstein for classical mechanics, McQuarrie for statistical
mechanics, allen and tildesley for MD implementation and tools (this
is quite old, and the frenkel and smit book is more commonly
recommended now), and hansen and mcdonald's "theory of simple liquids"
for advanced statistical mechanics
so that I can self study it and learn how to apply each feature of LAMMPS
software.
i don't think there currently is or will ever be a single person that
knows *all* features of LAMMPS.
axel.