Published October 25, 2022
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GO_28, 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_28 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:ad8470c50c020d269b0561d2104aa5d1
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44.8 MB | Download |
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md5:c703086a10bc21bf109ab30caf151bc6
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4.7 MB | Download |
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md5:ea4f1236bdd72dd296374e4c853ef25d
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1.5 MB | Download |
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md5:b58d21ecb1161f58524f069ef14bed90
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1.5 MB | Download |
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md5:ecea28856ac609e2534a790488b2f7f2
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1.5 MB | Download |
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md5:b7ec74dc2a40eedb9f314948a75f5fb9
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853.0 kB | Download |
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md5:3cd4bb0b1a8e0cbee8314b2b1ab225a5
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30.1 MB | Download |
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md5:589c7cdcc883a7a9ea3fa719bba97178
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17.8 MB | Download |
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md5:875e6b1b8cc9d0a2ce738eb2a819e455
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8.7 GB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)