diff --git a/CHANGELOG.md b/CHANGELOG.md index ea79443..9352933 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,6 +5,7 @@ Changelog ---------------------------------------------------------------------------------- * Please add an item to this CHANGELOG for any new features or bug fixes when creating a PR. +* Increase the default `cutoff` from 7.5 Å to 9 Å, matching common practice and giving faster PME on current GPUs, since the shorter cutoff shifts too much work onto the reciprocal space grid [#209](https://github.com/OpenBioSim/somd2/pull/209). [2026.2.0](https://github.com/openbiosim/somd2/compare/2026.1.0...2026.2.0) - Sep 2026 -------------------------------------------------------------------------------------- diff --git a/src/somd2/config/_config.py b/src/somd2/config/_config.py index b2b6598..1d45d7b 100644 --- a/src/somd2/config/_config.py +++ b/src/somd2/config/_config.py @@ -103,7 +103,7 @@ def __init__( barostat_frequency=25, integrator="langevin_middle", cutoff_type="pme", - cutoff="7.5 A", + cutoff="9 A", h_mass_factor=1.5, hmr=True, num_lambda=11,