I know one book -

Molecular Simulation of Fluids Theory, Algorithms, and Object-Orientation; Richard J. Sadus.

This book supplies source code. However, it is not targeted at polymers or biomolecules.

Can you recommend a better book?

  • 1
    $\begingroup$ Since there are lots of kinds of molecular modeling - are there particular topics in mind? Molecular dynamics? Quantum chemistry? etc.? $\endgroup$ Apr 17, 2022 at 20:51
  • 2
    $\begingroup$ @GeoffHutchison, Monte Carlo simulation of proteins or polymers. $\endgroup$
    – user366312
    Apr 17, 2022 at 21:20
  • $\begingroup$ @user366312 Monte Carlo simulation for what purpose? For electronic structure? For dynamics? $\endgroup$ Oct 26, 2022 at 3:25
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP returns and addresses questions/suggestions from the comments. $\endgroup$
    – Tyberius
    Nov 17, 2022 at 14:11


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