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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Description
This dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
Included data files are simple text files with data in columns, amenable to plotting with gnuplot, except for data in Fig. 14, which are 3D scalar fields in the common .DX format. All columns are described within comments in the files.
Dataset file
dataset_tinktep2_paper_complete.zip
34.6 MB,
S3 ETag
246c05fd52e7b8201275a4aeb9c27eae-1,
downloads: 14
The file hash is calculated from the formula
Example script for calculation:
https://github.com/antespi/s3md5
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.Example script for calculation:
https://github.com/antespi/s3md5
File details
- License:
-
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CC BY-NDNo Derivative Works - Raw data:
- Data contained in dataset was not processed.
Details
- Year of publication:
- 2021
- Verification date:
- 2021-05-05
- Creation date:
- 2018
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- chemical sciences (Natural sciences)
- materials engineering (Engineering and Technology)
- DOI:
- DOI ID 10.1063/1.5080384 open in new tab
- Verified by:
- Gdańsk University of Technology
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