Supporting information for the role of the Rxtrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrils

These files and scripts belong to the Supporting Information of the article: The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils Amadeus C. S. de Alcântara, Levi C. Felix, Douglas S. Galvão, Paulo Sollero, Munir S. Skaf ACS Biomaterials Science & Engineering 2022 https://doi.org/10.1021/acsbiomaterials.2c00728 The article, together with these files, aims to provide a detailed prescription on how to convert molecular bone models, previously equilibrated by about ~100 ns in NAMD, to LAMMPS. Files describing how to perform tensile tests with MD simulation in LAMMPS are also provided.