Published October 25, 2022
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GO_18, 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_18 obtained through Linear-Scaling Calculations in CP2K (check https://doi.org/10.1021/acs.jpcb.2c06037)
Files
Files
(8.9 GB)
| Name | Size | |
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md5:3ac6b374e4a1b7d421e9a0f7c3cab66a
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56.8 MB | Download |
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md5:a33750266a9ee541ba373e96af59960d
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5.6 MB | Download |
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md5:f2288f9b037ca354c0eed36242048c66
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1.8 MB | Download |
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md5:5bee48ebab1a5d121b60711b2caa1bb8
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1.8 MB | Download |
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md5:bc9e0144d3d3710f24bc9262fd8c3aae
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1.8 MB | Download |
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md5:6a90e5644ce1f5589e0e70b184024427
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1.0 MB | Download |
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md5:c1555485cbb1d07620ca3f4b62e6419a
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8.8 GB | Download |
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md5:ad86f131927868dec47a45f834ecabab
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37.9 MB | Download |
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md5:1782c101d7f3720b0e6b22c18d18f8a0
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23.0 MB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)