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 ca...
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| Vydané v: | Journal of chemical information and modeling Ročník 60; číslo 2; s. 439 |
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| Hlavní autori: | , |
| Médium: | Journal Article |
| Jazyk: | English |
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United States
24.02.2020
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| ISSN: | 1549-960X, 1549-960X |
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| Abstract | 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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| AbstractList | 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.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. 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. |
| Author | Silva, Lucas A Correia, Julio C G |
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| Title | GEMS-Pack: A Graphical User Interface for the Packmol Program |
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