Overview
PACKMOL: Initial configurations for Molecular Dynamics Simulations by packing optimization.
Using
Use the module name packmol to discover versions available and to load the application.
Examples:
Examples on using packmol can be found here.
Running in Parallel
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.
If users do find out how to do this then please notify ARCC via arcc-help@uwyo.edu and we will happily update this page with appropriate details and examples.