From 54f1bf403f17fefc7c8f48e6fcd4daac04e86b53 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 17 Oct 2023 16:13:40 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index 0c0cf91b..7c81751d 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -126,7 +126,7 @@ Applying these routines in sequence defines a polymer welding recipe: 3. `WeldSimulation` simulates thermal welding at this interface. 4. `Tensile` simulates a tensile test of the resultant weld to create a stress/strain curve. -In this example, four different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld. +In this example, four different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld. Each of the steps in a recipe takes the molecular system and forcefield as arguments, enabling recipes that iterate over these concepts as well. For example, a user can create a recipe that generates welds of a set of polymer chemistries. Or, a user can create a recipe that measures the agreements in structural predictions for a set of forcefields.