Thermodynamic Molecular Dynamics¶
The thermodynamic Molecular Dynamics, or thermoMD, package is a set of Python tools to interface with the molecular dynamics (MD) simulators GPUMD and LAMMPS for the purpose of thermodynamic simulations (i.e. thermal conductivity).
Currently, the functionality is limited as it serves specific research purposes at this time; however, the long-term plan is to make this package to primarily serve GPUMD with only minor supporting functions for LAMMPS for the purpose of checking force-consistency between the simulators.
The documenation is produced and maintained by Alex Gabourie at Stanford University. It outlines the structure and usage of the thermoMD package.
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