Hi all, 2 new options were added this week to LAMMPS
for performing path-integral molecular dynamics (PIMD) simulations.
One by Yuxing Peng (U Chicago) called fix pimd, which
uses multiple replicas, one per bead in the PIMD polymer ring
model, so you launch a simulation using the multi-partition
command-line option for LAMMPS.
The other by Michele Ceriotti (EPFL) called fix ipi, which
uses LAMMPS as the MD engine, and wraps the code
with a Python wrapper called i-PI which implements the
PIMD algorithm. A LAMMPS-specific version of i-PI is
now included in tools/i-pi.
See the doc pages for details.
And thanks to Yuxing and Michele for the heavy lifting!
For those in the US, enjoy the Thanksgiving break,
Steve