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PACKMOL: Initial configurations for Molecular Dynamics Simulations by packing optimization.
Examples on using
packmolcan be found here.
Using
Use the module name packmol to discover versions available and to load the application.
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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.
Examples:
Examples on using packmol can be found here.