Published October 25, 2022
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GO_24, files from linear-scaling DFT and non-bonded parameters calculations
Authors/Creators
- 1. LAQV/Requimte, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
Contributors
Researcher (2):
Supervisor (2):
- 1. LAQV/Requimte, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
Description
Coordinates, topology, electron density cube file and files from Chargemol analysis for GO_24 obtained through Linear-Scaling Calculations in CP2K (check https://doi.org/10.1021/acs.jpcb.2c06037)
Files
Files
(8.8 GB)
| Name | Size | |
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md5:0d2d61f99a3a77043a1b77e42114508a
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48.3 MB | Download |
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md5:2e13d49fbeb70d47d9aa70d9fd9df97b
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5.0 MB | Download |
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md5:3e491a589946fe2d759279f12f0558ff
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1.6 MB | Download |
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md5:4070393c24f025da38cd8f80e10370a9
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1.6 MB | Download |
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md5:d621b6091915ca40c8942ce8110d9481
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1.6 MB | Download |
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md5:969297fafeff267ab48d145cd09a909f
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898.7 kB | Download |
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md5:39c5daefe7d8064884d390f2020326a8
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32.8 MB | Download |
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md5:749378aaaf8067ab54af793802015767
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19.2 MB | Download |
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md5:d6cd18352021f51161feed52aef1dda7
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8.7 GB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)