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M2TD

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This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.

Information
Last Update:2021/03/06

Official site

http://pal.ims.ac.jp/pal/8000.php?t_application_id=3EAG

License

Based on consultation (as developer support is deemed necessary for usage). As it is likely that the program source code should be modified to suit the objective of the research, M2TD will be provided as the source code. Depending on the level of assistance provided, we ask that attribution is made, including co-authoring publications, acknowledgement, citation of papers explaining the methodology, etc.
Availability K supercomputer; IA Linux (Intel Fortran compiler + MKL)
Core Developers Yoshihide Yoshimoto (Graduate School of Engineering, Tottori University)
Physical quantities that can be computed Interatomic potentials
Methodology Multicanonical molecular dynamics method; thermodynamic downfolding method
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