recent new features in LAMMPS

Hi all - wanted to call your attention to some recent releases of new
features for LAMMPS. These are due to nice work from the individuals
listed below. If you don’t follow the bug/new-feature page
religiously (who doesn’t do that ??), you may not have seen them.

core/shell model - Hendrik Heenen (Technical University of Munich)

fix rattle for RATTLE constraints - Peter Wirnsberger (University of Cambridge)

interface to QUIP MD code and its GAP models - Albert Bartok-Partay (U Cambridge)

Streitz-Mintmire potential - Ray Shan (Sandia)

A new fix from Chris Lorenz (Kings College London) which implements
CHARMM CMAP 5-body interactions, should also be released in the next
week or 2.


Sorry to bump an old thread - just wondering if there was any update on how progress was going with the CHARMM CMAP implementation? I haven’t noticed anything in the new version notes, just wanted to make sure it wasn’t silently added!


No, it hasn’t been added yet. Chris Lorenz (Ccd) can update
you on the status.