GEMS-Pack: A Graphical User Interface for the Packmol Program

LA Silva and JCG Correia, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 439-443 (2020).

DOI: 10.1021/acs.jcim.9b00740

We present GEMS-Pack, a graphical user interface for Packmol. Since Packmol is largely used by the molecular simulation community, this work provides a complement to it, in the form of a user-friendly and efficient interface. A tool for number/volume/density calculation is provided to make needed calculations faster. Also, a visualization utility is included, which lets the users preview how their systems will look like even before running the packing procedure. This application does not modify the original Packmol code; it works in a complementary way, by generating the input script and running it through the system's terminal. This program is part of a development project and is intended to be further extended. Two examples are described in this paper to illustrate GEMS-Pack usage.

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