Packmol

Owned by Simon Alexander
Last updated: Nov 18, 2022
1 min read
1 Overview | 2 Using | 2.1 Multicore

Overview

  • PACKMOL: Initial configurations for Molecular Dynamics Simulations by packing optimization.

    • Examples on using packmol can be found here.

Using

Use the module name packmol to discover versions available and to load the application.

Multicore

Currently, there does not appear to be any documentation that demonstrates that packmol can run in a parallel fashion over multiple cores/nodes. So, only request a single node and core when using.