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Software/codes for atomistic/continuum coupling multiscale materials modeling

Shuozhi Xu's picture

There exist some software/codes for atomistic/continuum coupling multiscale materials modeling methods (in alphabetical order):

1. AtC, atomistic-to-continuum coupling, included in LAMMPS

2. BDM, bridging domain method, included in LibMultiScale

3. MMM, multiresolution multiscale mechanics method

4. OCTA, an integrated simulation system for soft materials

5. PyCAC, the concurrent atomistic-continuum simulation environment

6. QC, quasicontinuum method

Please let me know if any relevant software/code is missing in this list.


It is very helpful for me to read your blog because I am really interested in it!

BTW, I am also using LAMMPS doing some MD simulation of crystals and I wish we can have more contactions.

Shuozhi Xu's picture

Hi, yongtao:

You are welcome, I am also a beginner. I am trying to figure out how and how well libmultiscale works with LAMMPS.

Was it useful, a lot of interesting things could be done.

I wish I could keep in touch in you~


chenlei07's picture

hi shuozhi

I am a beginner for MD simulation for nanoindentaion on film/substrate system. i wonder which software is a good choice.

best reagrds


Shuozhi Xu's picture

Hi, chenlei

The QC method is widely used as a multiscale coupling method for nanoindentation today. If just for MD simulation, I recommend you to use LAMMPS.



Peng Liu's picture

Hi,Suoxhi Xu, I'm a beginner for Multiscale finite element methods Do you know which a group for MsFEM?I need a codes for 2D elascity plate problem with MsFEM.Thanks! 

Shuozhi Xu's picture

Hi, Peng Liu:

I am sorry I saw your message so late.

I do not know where to find the code, but I suggest you to contact Prof. T Y Hou in Caltech.

Or refer to his book Multiscale Finite Element Methods.

Or read the original paper here.

Best Regards


Very helpful information. I am also interested in the MsFEM and just start hitting the book.


85741522's picture

Dear Shuozhi Xu

I'm Phd Student and I'm working on the dynamic process using molecular dynamic, especially for grained systems.

if you worked with the LibMultiscale software?

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