How to Compute VACF Using fix ave/correlate in LAMMPS

[akohlmey]

@yuhldr

Is there a more efficient way to compute VACF within LAMMPS that I might have overlooked?

There was a post recently for using the MDAnalysis package with a simulation while loading data on-the-fly through a modified fix imd. The changes to fix imd have been recently included into LAMMPS. For how to access them from MDAnalysis, you have to contact the developers of that feature.

[Feature Proposal] Analyzing trajectories "in-situ" without writing them to disk with MDAnalysis and IMD (version 3)

Hello LAMMPS development team! I want to gauge interest in adding the new IMDv3 (interactive molecular dynamics) protocol to LAMMPS by merging our modifications to the IMD fix (‘fix_imd.cpp’). Our development team is a collaboration between two labs at ASU- the Beckstein lab and Heyden lab. We updated this protocol to meet a need for high-time resolution analysis without producing prohibitively large trajectory files. As a bonus, the protocol allows monitoring a simulation with arbitrary Pytho…