DOI: 10.6084/m9.figshare.808595
title: Model-free simulation approach to molecular diffusion tensors: Water

description: This file contains part 2 (water) of the supplementary material for the following publication: Title: Model-free simulation approach to molecular diffusion tensors<br>Authors: Guillaume Chevrot, Konrad Hinsen, Gerald R. Kneller<br>Journal: Journal of Chemical Physics <strong>139</strong>, 154110 (2013) It contains the software implementing the computations described in the article, the input datasets for water, the resulting output datasets, and the figures. A detailed list is given below. The file water_diffusion.ap is a HDF5 file that can be read with any HDF5-compatible software, including the free HDFView package (http://www.hdfgroup.org/hdf-java-html/hdfview/). HDFView can be used to inspect the arrays and tables contained in this file. Reading the molecular structure for water requires software that understands the Mosaic data model (http://bitbucket.org/molsim/mosaic/). The file has been prepared using the ActivePapers framework (http://bitbucket.org/khinsen/active_papers_py) for reproducible research. It contains all the software used in the study that is described in the article, as well as most of the data, starting from the rigid-body trajectories. The original all-atom Molecular Dynamics trajectories are not included because of their size. All software is written in the Python language. The ActivePapers framework keeps track of which data was generated using which script and also notes the user name, machine name, and versions of all software packages used when running each script. Readers wishing to modify and re-run the scripts, or to run them on different input data, should download and install the ActivePapers framework. <strong>Datasets contained in the file water_diffusion.ap</strong> The input data to the computations in this file are rigid-body trajectories for each of the 511 water molecules in the original MD trajectory. This input data is too big to be provided here. The correlation functions and mean-square displacements are first computed individually for each water atom and then averaged. The single-molecule functions are also too big to be provided here, except for a subset of five water molecules for demonstration. All single-molecule data has a numerical suffix. In the following list, only the first one ("_0") is shown. <em><strong>1) Input data.</strong></em> <em>1.1) The reference structure of water, with the atomic masses, in Mosaic format.</em> /data/reference_structures<br> atom_masses<br> configuration<br> universe <em>1.2) The rigid-body trajectory, consisting of the time axis, the center-of-mass positions, and the orientation stored as a quaternion trajectory.</em> /data/center_of_mass<br> /data/orientation<br> /data/time These data sets are links to a separate file which is *not* provided because of its size (16 GB). <em><strong>2) Correlation functions, mean-square displacements, and trajectory statistice (calclet "correlation_functions")</strong></em> <em>2.1) Means and variances of the linear and angular velocities. Ideally, the means should be zero and the variances equal to their thermal equilibrium values.</em> /data/trajectory_statistics<br> mean_angular_velocity_laboratory_frame<br> mean_angular_velocity_molecular_frame<br> mean_velocity_laboratory_frame<br> mean_velocity_molecular_frame<br> variance_angular_velocity_laboratory_frame<br> variance_angular_velocity_molecular_frame<br> variance_velocity_laboratory_frame<br> variance_velocity_molecular_frame <em>2.2) Correlation functions and mean-square displacements.</em> The time axes, which are the same for all correlation functions and for all mean-square displacements. /data/correlation_function_time<br> /data/mean_square_displacement_time The functions averaged over all 511 water molecules. /data/averaged<br> correlation_function_laboratory_frame<br> correlation_function_molecular_frame<br> mean_square_displacement_laboratory_frame<br> mean_square_displacement_molecular_frame The single-molecule functions for the first five molecules. /data/single_molecule<br> correlation_function_laboratory_frame<br> correlation_function_molecular_frame<br> mean_square_displacement_laboratory_frame<br> mean_square_displacement_molecular_frame <em><strong>3) Manually set parameters used in computing the diffusion tensors and in prepapring the plots.</strong></em> correlation_function_integration_limit<br> msd_fit_range<br> msd_plot_range <em><strong>4) Diffusion tensors from the Kubo relations (integral over the velocity correlation functions) and from the slope of the mean-square displacement.</strong></em> <em>4.1) The diffusion tensors computed from the data averaged over</em> <em>all molecules.</em> /data/averaged<br> diffusion_tensor_kubo_laboratory_frame<br> diffusion_tensor_kubo_molecular_frame<br> diffusion_tensor_msd_laboratory_frame<br> diffusion_tensor_msd_molecular_frame <em>4.2) The diffusion tensors computed from single-molecule data for five molecules.</em> /data/single_molecule/molecule_0<br> diffusion_tensor_kubo_laboratory_frame<br> diffusion_tensor_kubo_molecular_frame<br> diffusion_tensor_msd_laboratory_frame<br> diffusion_tensor_msd_molecular_frame <em>4.3) The variance of the diffusion tensor elements, computed over the five molecules but relative to the average over all 511 molecules.</em> /data/single_molecule<br> diffusion_tensor_variance_kubo_laboratory_frame<br> diffusion_tensor_variance_kubo_molecular_frame<br> diffusion_tensor_variance_msd_laboratory_frame<br> diffusion_tensor_variance_msd_molecular_frame <em>4.4) The relative statistical error of the diffusion tensor elements, computed from the variances.</em> /data/single_molecule<br> diffusion_tensor_relative_error_kubo_laboratory_frame<br> diffusion_tensor_relative_error_kubo_molecular_frame<br> diffusion_tensor_relative_error_msd_laboratory_frame<br> diffusion_tensor_relative_error_msd_molecular_frame