DP-PIMD

A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.

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DP-PIMD: Run PIMD with DeePMD-kit and LAMMPS

This repo describes how DeepMD-kit can be used to run path integral molecular dynamics (PIMD) via LAMMPS.

See workflow/Overview.md for an instruction on how to obtain the Deep Potential force field, and use the LAMMPS input scripts in lmp_run to run a PIMD task.