From ecc3b5054dac44c51ec9518b04dac817488d7a82 Mon Sep 17 00:00:00 2001 From: RainierBarrett Date: Tue, 14 Nov 2023 13:11:02 -0700 Subject: [PATCH] Add need statement to main docs page --- docs/source/index.rst | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/docs/source/index.rst b/docs/source/index.rst index 408a5afe..c4bf04f0 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -10,6 +10,27 @@ library-based approach to system initialization, making flowerMD agnostic to system identity, forcefield, and thermodynamic ensemble, and allowing for growth on an as-needed basis. +Why flowerMD? +============= +flowerMD consolidates and automates end-to-end workflows for modeling complex engineering +processes, with a focus on emulating physical experiments on organic materials. +Following the principals of Transparent, Reproducible, Usable by others, and Extensible +(TRUE)[https://doi.org/10.1016/j.commatsci.2019.109129] software design, +the modular design of flowerMD facilitates building and running +workflows for specific materials science research applications, while reducing the +cognitive load and programming demands on the user's part. flowerMD addresses a +longstanding need in moelcular dynamics simulation workflow building: reproducible and +low-complexity recipes for specifying research workflows, agnostic to specific system +identity. + +In particular, flowerMD bridges the gaps between the steps of specifying molecules, +parametrizing and applying force fields, and launching simulations into one seamless +workflow, while remaining flexible enough to change any individual step without +necessitating changes elsewhere in the worklow. The recipe-book-style approach of +flowerMD reduces the amount of work needed to implement otherwise similar simulations +with different molecular species, different molecular representations (i.e. coarse vs +fine-grained), different force fields, or different state points. + Quick start =========== .. toctree::