MD trajectories of bulk water and of the water-vacuum interface
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{
"updated": "2019-06-01T00:00:00+00:00",
"id": "154",
"metadata": {
"id": "154",
"status": "published",
"_files": [
{
"description": "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.",
"size": 83218682,
"key": "Bulk_H2O_n64_trajectory.zip",
"checksum": "md5:f31c68762326ff42a6146b3827ba8280"
},
{
"description": "Description of the file contents",
"size": 526,
"key": "README.txt",
"checksum": "md5:8b66f483c36ea34600a3465543ce8747"
},
{
"description": "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.",
"size": 1033691323,
"key": "H2O-Vacuum_n128_trajectory.zip",
"checksum": "md5:0389c7e855fcec56d2e1a5b34bfb1704"
}
],
"contributors": [
{
"givennames": "Zhendong",
"familyname": "Guo",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "zhendong.guo@epfl.ch"
},
{
"givennames": "Francesco",
"familyname": "Ambrosio",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
]
},
{
"givennames": "Alfredo",
"familyname": "Pasquarello",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "alfredo.pasquarello@epfl.ch"
}
],
"conceptrecid": "153",
"doi": "10.24435/materialscloud:2019.0030/v1",
"references": [
{
"url": "",
"citation": "F. Ambrosio, Z. Guo, A. Pasquarello, The Journal of Physical Chemistry Letters 9, 3212-3216 (2018).",
"comment": "",
"type": "Journal reference",
"doi": "10.1021/acs.jpclett.8b00891"
}
],
"title": "MD trajectories of bulk water and of the water-vacuum interface",
"publication_date": "Jun 01, 2019, 00:00:00",
"description": "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.",
"mcid": "2019.0030/v1",
"edited_by": 98,
"version": 1,
"is_last": true,
"owner": 44,
"license_addendum": "",
"keywords": [
"MD trajectory",
"rVV10 functional",
"H2O",
"water-vacuum interface"
],
"_oai": {
"id": "oai:materialscloud.org:154"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 1,
"created": "2020-05-12T13:52:56.415263+00:00"
}