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

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.