From 90cbc7eaf1e51f89ec84c2b98508b9ace6a9edb2 Mon Sep 17 00:00:00 2001 From: Paul Bauer Date: Tue, 17 Sep 2019 11:26:13 +0200 Subject: [PATCH] Add release notes for modular simulator Change-Id: I0f9081df842ce952ed40bf3844f7f2c10a59761c --- docs/release-notes/2020/major/features.rst | 8 ++++++++ docs/release-notes/2020/major/highlights.rst | 10 +++++++--- 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/docs/release-notes/2020/major/features.rst b/docs/release-notes/2020/major/features.rst index bb5a232910..4b4ee59859 100644 --- a/docs/release-notes/2020/major/features.rst +++ b/docs/release-notes/2020/major/features.rst @@ -32,3 +32,11 @@ Data flow driven simulation and analysis from Python. Initial support includes simulation trajectory ensembles, looping, simulation parameter modification, and wrapping for command line tools or custom Python functions. +New modular simulator +""""""""""""""""""""" + +A new approach for how to combine individual calculation steps during a single simulation +step is introduced, with focus on extensibility and modularization. This simulator is the default +now for simulations using velocity-verlet in NVE, NVT (v-rescale thermostat only), NPT (v-rescale +thermostat and Parrinello-Rahman barostat only), or NPH (Parrinello-Rahman barostat only), with or +without free energy perturbation. diff --git a/docs/release-notes/2020/major/highlights.rst b/docs/release-notes/2020/major/highlights.rst index 038024edaa..05bacdfb79 100644 --- a/docs/release-notes/2020/major/highlights.rst +++ b/docs/release-notes/2020/major/highlights.rst @@ -7,14 +7,18 @@ some highlights of what you can expect, along with more detail in the links below! As always, we've got several useful performance improvements, with or -without GPUs, all enabled and automated by default. We are extremely -interested in your feedback on how well this worked on your -simulations and hardware. They are: +without GPUs, all enabled and automated by default. In addition, +several new features are available for running simulations. We are extremely +interested in your feedback on how well the new release works on your +simulations and hardware. The new features are: * Density-guided simulations allow "fitting" atoms into three-dimensional density maps. * Inclusion of gmxapi 0.1, an API and user interface for managing complex simulations, data flow, and pluggable molecular dynamics extension code. +* New modular simulator that can be built from individual objects describing different + calculations happening at each simulation step. +* Parrinello-Rahman pressure coupling is now also available for the md-vv integrator. .. Note to developers! -- 2.11.4.GIT