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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| Vydáno v: | Journal of chemical information and modeling Ročník 60; číslo 2; s. 439 |
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| Hlavní autoři: | , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
United States
24.02.2020
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| Témata: | |
| ISSN: | 1549-960X, 1549-960X |
| On-line přístup: | Zjistit podrobnosti o přístupu |
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| Shrnutí: | 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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| Bibliografie: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1549-960X 1549-960X |
| DOI: | 10.1021/acs.jcim.9b00740 |