Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field

Description

The DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence criterion for the atomic forces below 0.001eV/Angstrom, and the convergence criterion for the maximum difference between the internal stress and the target stress was set below 1 atm. Calculated results include the Total Energy of slabs needed for adsorption calculations.

Dataset file

iCOVID_data.zip

1.6 GB, S3 ETag 9fa501d95e65f5ca8e741b23d33f2a76-4, downloads: 24

The file hash is calculated from the formula
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

download

File details

License:: open in new tab

CC BY

Attribution

Details

Year of publication:

2022

Verification date:

2022-08-09

Dataset language:

English

Fields of science:

materials engineering (Engineering and Technology)
chemical sciences (Natural sciences)

DOI:

10.34808/fdas-vx70

Funding:

iCovid, impedimetric platform based on boron-doped diamond nanostructures for quantitative analysis of virus-receptor interactions

Verified by:

Gdańsk University of Technology

Keywords

Cite as

Authors

seen 85 times

Search