From 8a69aeff7c9dde1bd17f967ae83415820267f8ad Mon Sep 17 00:00:00 2001 From: Sebastian Kehl Date: Mon, 27 Sep 2021 16:20:06 +0200 Subject: [PATCH] Add release notes. --- docs/release-notes/2022/major/features.rst | 7 +++++++ docs/release-notes/2022/major/highlights.rst | 1 + 2 files changed, 8 insertions(+) diff --git a/docs/release-notes/2022/major/features.rst b/docs/release-notes/2022/major/features.rst index acf78a2804..dfecddb7a7 100644 --- a/docs/release-notes/2022/major/features.rst +++ b/docs/release-notes/2022/major/features.rst @@ -34,3 +34,10 @@ Replica-exchange molecular dynamics simulations with GPU update """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Replica-exchange molecular dynamics now works with GPU update. + +A new formulation of soft-core interactions for free energy calculations +"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +With this addition Gromacs allows to choose from two schemes to soften +non-bonded interactions during alchemical perturbations: +`beutler` and `gapsys` soft-core functions. diff --git a/docs/release-notes/2022/major/highlights.rst b/docs/release-notes/2022/major/highlights.rst index f9adc74334..4e09cdbd3d 100644 --- a/docs/release-notes/2022/major/highlights.rst +++ b/docs/release-notes/2022/major/highlights.rst @@ -14,6 +14,7 @@ simulations and hardware. The new features are: * Free-energy kernels are accelerated using SIMD, which make free-energy calculations up to three times as fast when using GPUs +* A new formulation of the soft-cored non-bonded interactions for free-energy calculations allows for a finer control of the alchemical transformation pathways * New transformation pull coordinate allows arbibrary mathematical transformations of one of more other pull coordinates * Cool quotes music play list -- 2.22.0