Published May 7, 2024 | Version v1
Dataset Metadata-only

GTP-in-Microtubule DFT Electron Density

Creators

  • 1. ROR icon California Institute of Technology

Description

DFT electron density computed on molecular-dynamics-sampled geometries of GTP hydrolysis in microtubule proteins.   Data generated using the Gaussian Plane Waves DFT at the PBE/TZV2P/400Ry level by PySCF.   Each tar corresponds to one metadynamics run of GTP hydrolysis mediated by microtubule proteins. In each tar, each inter*.restart folder is one geometry sampled from MD, and in each folder, rho_22.npy: DFT density in a.u. grid_sizes_22.dat: shape of the density energy_22.dat: DFT ground state energy in a.u. box.dat: box size in angstrom centered.xyz: geometry placed at the center of the box   Example of reading the density in Python: import numpy as np rho = np.load("rho_22.npy") rho = rho.reshape(*np.loadtxt("grid_sizes_22.dat", dtype=int))

External Files

Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/v5tec-g6p43/</p>

seed.tar.gz, 6.8 GB

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w0.tar.gz, 16.9 GB

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w1.tar.gz, 14.5 GB

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w2.tar.gz, 15.0 GB

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w3.tar.gz, 13.5 GB

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w4.tar.gz, 12.4 GB

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w5.tar.gz, 11.8 GB

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w6.tar.gz, 11.0 GB

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w7.tar.gz, 11.1 GB

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w8.tar.gz, 14.1 GB

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w9.tar.gz, 13.2 GB

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Additional details

Identifiers

DOI
10.22002/v5tec-g6p43

Related works

Is documented by
Text: arXiv:2402.12335v1 (arXiv)

Dates

Available
2024-05-07