These files and scripts belong to the Supporting Information of the article: Bone at the Nanoscale: The role of the extra-fibrillar volume on the mechanical properties of all-atom fiber molecular models Amadeus C. S. de Alcântara, Levi C. Felix, Douglas S. Galvão, Paulo Sollero, Munir S. Skaf ACS Biomaterials Science & Engineering 2022 The article, together with these files, aims to provide a detailed prescription on how to convert our Bone Fiber Models equilibrated by about ~100 ns in NAMD to LAMMPS, how to further equilibrate them, and how to perform MD simulation tensile tests using LAMMPS.