Extending and Modifying LAMMPS: Writing your own source code

The user guide “Extending and Modifying LAMMPS: Writing Your Own Source Code” teaches how to incorporate custom features in LAMMPS by modifying its source code and includes guided examples to provide a hands-on approach suited for users unfamiliar with the source code. Along with a brief introduction to molecular dynamics practices and the LAMMPS architecture, it discusses the sequence of code execution, information access during code runs, and internal mechanisms of pair styles, fix styles and compute styles, through copious line-by-line explanations. Examples of modified codes are presented, accompanied by detailed calculations involving the associated physics and by references to possible applications. In this talk, the above content are elaborated to provide a short but complete overview of the scope of this user guide.

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