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Re: [lammps-users] Basic Question using LAMMPS for SCM Software
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Re: [lammps-users] Basic Question using LAMMPS for SCM Software

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 31 Oct 2017 15:11:19 -0400

On Tue, Oct 31, 2017 at 2:24 PM, Morrissey, Liam S. <lsm088@...7202...> wrote:
> 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.


> Thanks very much for your time.
> Liam
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.