Classical Molecular Dynamics Programs for Minerals
"MXDORTO" is an ideal molecular dynamics program for orthorhombic supercells. It is also suitable for simulations of liquids.
"MXDTRICL" is a molecular dynamics program designed for supercells of all shapes, including triclinic systems. It has a higher computational load compared to MXDORTO, but it is also suitable for simulations of shear deformation.
These programs allow you to perform classical molecular dynamics calculations. Their key features include: 1. Easy creation of input files for force fields, and 2. The ability to use the BMH-exp force field , which is useful for minerals.
Development History: The original MXDORTO/MXDTRICL programs were developed by Professor Katsuyuki Kawamura and have since been individually developed further by his students and collaborators. This site provides access to the versions of MXDORTO/MXDTRICL developed by Sakuma and Noritake.
Terms of Use: In the spirit of Professor Kawamura, the source code is made available and free to use. Users are responsible for the results obtained from using these programs. When using these programs, please cite the original papers that proposed the potential models, as well as Sakuma and Kawamura (2011) Geochim. Cosmochim. Acta, 75, 63-81 or any future publications (which will be announced on this site as they are published).
Contact: Dr. Hiroshi Sakuma (National Institute for Materials Science, Japan >> LINK) or Dr. Fumiya Noritake (University of Yamanashi, Japan >> LINK)