Publication date: Jun 01, 2019
This entry provides MD trajectories for bulk water and the water-vacuum interface generated with ab initio molecular dynamics using rVV10 density functional at the temperature of 350 K. In the rVV10 functional, the parameter b is set to 9.3.
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File name | Size | Description |
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Bulk_H2O_n64_trajectory.zip
MD5md5:f31c68762326ff42a6146b3827ba8280
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79.4 MiB | The MD trajectory for bulk water lasting 10 ps. 64 water molecules are contained in a cubic simulation cell with a lattice parameter of 12.42 angstrom. |
README.txt
MD5md5:8b66f483c36ea34600a3465543ce8747
|
526 Bytes | Description of the file contents |
H2O-Vacuum_n128_trajectory.zip
MD5md5:0389c7e855fcec56d2e1a5b34bfb1704
|
985.8 MiB | The MD trajectory for the water-vacuum interface lasting 60 ps. 128 water molecules are contained in a orthorhombic supercell with lattice parameters of 12.42, 12.42 and 64.84 angstrom in the x, y, and z direction, respectively. The model includes a vacuum region of 40 angstrom. |
2019.0030/v1 (version v1) [This version] | Jun 01, 2019 | DOI10.24435/materialscloud:2019.0030/v1 |