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Molecular Dynamics


I am a graduate student. I want to start learning Molecular Dynamics specially in respest to Continuum Mechanics. Can anybody give me some light about how to start or which textbook to start with?

 I want to use Large-scale Atomic/Molecular Massively Parallel
Simulator (LAMMPS) package (C++ version). Is there any group/person who is using this package? I need some help.

Sandip Haldar

Arun K. Subramaniyan's picture


The book "Computer Simulation of Liquids" by M.P. Allen and D.J. Tildesley is an excellent point to start reading about molecular simulations. Some parts of the book may involve too much statistical mechanics, but it is essentially both a starting point and reference book for molecular simulations. There is also a short introduction to MD simulations by M.P. Allen. You can download it here .


LAMMPS has a good user community that is very  helpful. You can subsribe to the group from SourceForge.


Good luck,


Thanks a lot Arun.

I saw the SourceForge page (LAMMPS). I'll see the book you referred and have downloaded the pdf by Allen.

Sandip Haldar

Kejie Zhao's picture

I'm now using LAMMPS to do some simulation on nanoporous materials. You can contact me by email,  and welcome for discussion


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