Skip to content

Commit

Permalink
[pre-commit.ci] auto fixes from pre-commit.com hooks
Browse files Browse the repository at this point in the history
for more information, see https://pre-commit.ci
  • Loading branch information
pre-commit-ci[bot] committed Oct 17, 2023
1 parent 429f027 commit 54f1bf4
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion paper/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -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.

Expand Down

0 comments on commit 54f1bf4

Please sign in to comment.