I'm looking for a text for computational biology which is similar in structure to a book called Computational Materials Science by June Gunn Lee.

In his book, Lee discusses the theory of MD simulations and also uses examples with code from LAMMPS.

I was wondering if there are any MD related texts for biological applications and using NAMD or GROMACS.

  • $\begingroup$ +1. Welcome to our community, and thank you for contributing your excellent question here! We hope to see much more of you !!! Instead of making this question so specifically related to one particular author, can you make this question more general? For example "What are some good books for computational biology?" This is a Hot Network Question now, and people from the bioinformatics community might be able to contribute answers, but not if the book needs to be about some book they're never heard of. $\endgroup$ Commented Sep 20, 2020 at 18:48

1 Answer 1


This book by Klaus Schulten is detailed and explains concepts with examples from NAMD and visulaization from VMD.


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