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|a 10.1002/jcc.26740
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|a eng
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1 |
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|a G Prasanna, Krishnamohan
|e verfasserin
|4 aut
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| 245 |
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|a DJMol
|b An open-source modeling platform for computational chemistry and materials science with a Python interpreter
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|c 2021
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 03.12.2021
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|a Date Revised 14.12.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a We present a modular and extendable software suite, DJMol, for performing molecular simulations and it is demonstrated with DFTB+, Siesta, Atomic Simulation Environment, and OpenMD codes. It supports many of the standard features of an integrated development environment and consists of a structure builder and viewer, which could be connected with these electronic structure codes along with a set of data analyzers. This program comprises Java and Python modules and its libraries to carry out a different set of modeling tasks in materials science and chemistry. By adopting a Python interpreter into the software, a range of scriptable Python codes, such as Pymatgen can be incorporated into this programmable modeling platform. DJMol, through its common application programming interface (API), supports multiple modeling codes in the backend and several post-processing tools. It benefits an experienced user by increasing efficiency, while a nonexpert user by easy to use API
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Python
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| 650 |
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|a application programming interface
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| 650 |
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|a atomistic simulations
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| 650 |
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4 |
|a molecular modeling
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| 700 |
1 |
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|a Sunil, Rahul
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gupta, Kapil
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lee, Seung-Cheol
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 29 vom: 05. Nov., Seite 2116-2129
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|x 1096-987X
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|g volume:42
|g year:2021
|g number:29
|g day:05
|g month:11
|g pages:2116-2129
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|u http://dx.doi.org/10.1002/jcc.26740
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