Think in systems
Translate a physical question into particles, interactions, boundaries, units, and an ensemble.
A hands-on molecular simulation primer
A Primer in MD with LAMMPS Hands-on molecular simulations of MOFs
A practical bridge between molecular-dynamics theory and simulations you can actually run. The book builds confidence step by step—from the structure of a LAMMPS input file to meaningful simulations of metal–organic frameworks.
- Practical runnable inputs
- Focused MOF examples
- Free 13-page preview
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First edition · published 2025 · publisher, ISBN, and retailer shown only after independent verification
02 / Learning path
From first command to physical insight
The primer is organised as a progression: understand the simulation, build it carefully, run it with confidence, and interpret what the atoms are telling you.
Build the input
Read the anatomy of a LAMMPS script and understand why each command belongs in the workflow.
Run with intent
Move from setup and minimisation to equilibration and production without treating the code as a black box.
Interpret the output
Connect trajectories and thermodynamic data to structure, motion, and adsorption in MOFs.
Made for
Students beginning molecular simulation, researchers moving into LAMMPS, and instructors looking for a practical MOF-centred teaching path.
03 / The reading desk
Open the first thirteen pages
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Preview rendered from the publisher PDF · 13 of the book's pages
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Take the simulations beyond the preview
From system setup to meaningful analysis, the complete edition develops a practical molecular-simulation workflow you can carry into your own research.