I am a new PhD student and I am looking into doing some micro scale simulations on corrosion of Iron in the presence of chloride ions and then subsequent mechanical testing of this corroded iron. I would want to make a slab or iron, expose it to water with Cl ions, then test the corrosion of the iron.
One basic question I have is on the capabilities of the ReaxFF MD package in SCM as compared to LAMMPS. Is the SCM suite of software able to replace LAMMPS or should it be run with LAMMPS. For example, if I were to run a test similar to “Atomistic Insights into Aqueous Corrosion of Copper” could this be done without LAMMPS ( I need to obtain the average charge of copper cations etc).
Also, once I look to apply tension tests to box of atoms I assume I now need LAMMPS or can the SCM suite cover all my molecular dynamics needs?
Just very confused if SCM is an alternative to LAMMPS or not.
Thanks very much for your time.
Liam
I am a new PhD student and I am looking into doing some micro scale
simulations on corrosion of Iron in the presence of chloride ions and then
subsequent mechanical testing of this corroded iron. I would want to make a
slab or iron, expose it to water with Cl ions, then test the corrosion of
the iron.
One basic question I have is on the capabilities of the ReaxFF MD package in
SCM as compared to LAMMPS. Is the SCM suite of software able to replace
LAMMPS or should it be run with LAMMPS. For example, if I were to run a test
similar to "Atomistic Insights into Aqueous Corrosion of Copper" could this
be done without LAMMPS ( I need to obtain the average charge of copper
cations etc).
Also, once I look to apply tension tests to box of atoms I assume I now need
LAMMPS or can the SCM suite cover all my molecular dynamics needs?
Just very confused if SCM is an alternative to LAMMPS or not.
it is odd, that you ask this question on a LAMMPS forum and not an ADF forum.
i think your best shot is to ask, if you can get an ADF trial license
and try and compare both packages side-by-side.
axel.