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Anybody knows a molecular dynamics software for Windows operative systems?

marco.paggi's picture


Dear All,

I am looking for a freeware molecular dynamics software working for Windows operative systems.

I have tried LAMMPS, but it seems to me that it works only under UNIX. 

Thank you very much in advance for any information.

Best wishes, Marco Paggi 


Dr. Ing. Marco Paggi, Ph.D.
Assistant Professor of Structural Mechanics
Alexander von Humboldt Research Fellow 2010-2011
Member of the Executive Board of the Italian Group of Fracture 2009-2011

Department of Structural and Geotechnical Engineering
Politecnico di Torino Duca degli Abruzzi, 24
10129  - Torino (Italy)
tel: +39.011.564 4910
fax: +39.011.564 4899
home page:


Hi Marco

You can compile and run LAMMPS under Windows through Cygwin, which provides a unix-like environment. Check out Cygwin here:

Hope this helps.

marco.paggi's picture


instead of using Cygwin, have you ever tried to compile the unix version of LAMMPS under a virtual machine for Linux? This could be a consistent alternative to installing a Unix operative system on a partition of my hard disk. Is anyone having experience on that? Have you had problems with LAMMPS in this way or is it fine?

Thanks, Marco

Hi Marco,

LAMMPS can be installed on a number of platforms, including Linux and Windows Cygwin. I think you need to modify the makefile to include the configuration file appropriate to your platform. A number of configuration files are included with the source and you need to select the one closest to your platform (and perhaps make some minor modifications to it). I didn't try installing LAMMPS on another platform; it was more convenient for me to use Windows.

There should be no limitation other than performance concerns to using a virtual machine, but it makes more sense to me to use Cygwin (which is not installing a new operating system on your computer) if you do not wish to install a Unix-like operating system.

marco.paggi's picture

Dear Keng-Wit,

many thanks for the information. I will try out this possibility.

Best wishes,


Dear Marco

You can try OpenMM.Here is the link-

It is a library that can be used on windows environment.But I am not sure about its function for mechanics purposes.



marco.paggi's picture

It looks fine. I will doublecheck the manuals!

Thanks again, Marco

You can try XMD. I  think they had a window interface. However, if i did not remember incorrectly, you can only implement EAM potential in them


rrahman's picture


I can suggest you two ways:

1) You can build Lammps on Visual C++. You'll need to make few changes in the code. These are described in the file "windows" which is in the direcory src/make. You may like to read the notes and make specific changes in VC++ once you add all the .cpp and .h files in the vc++ project. finally you can build the lammps. in this manner you'll be able to make any modification or use the code in your specific research.


2) you can download the windows exe from  u can run the .exe file from python. however, u must need the input file and provide other reqired arguments in the python (see: but in this case u'll not be able to modify in the code.


hope this helps.





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