Dataset for "Assessing molecular simulation for the analysis of lipid monolayer reflectometry"

586 66 10146 2 29754 document 10146 sim_vs_trad_data.zip application/zip e7475024b9df4c9facf066900568b7c1 MD5 6675594125 2019-01-16 16:31:49 https://researchdata.bath.ac.uk/586/2/sim_vs_trad_data.zip 586 2 2 application/zip other en public cc_by_sa

sim_vs_trad_data.zip

data 10148 3 29787 document 10148 README.md text/plain 441d5420b70c0a86d8bf27545d25819f MD5 895 2019-01-17 11:18:30 https://researchdata.bath.ac.uk/586/3/README.md 586 3 3 text/plain other en public cc_by_sa

README.md

documentation archive 6573 disk0/00/00/05/86 2019-01-17 11:58:35 2024-06-17 15:51:20 2019-06-26 09:56:05 data_collection show McCluskey Andrew A.R.McCluskey@bath.ac.uk 0000-0003-3381-5911 University of Bath TRUE Grant Robert R.J.Grant@bath.ac.uk 0000-0003-1362-2055 University of Bath FALSE Smith Andrew andrew.smith@diamond.ac.uk 0000-0003-3745-7082 Diamond Light Source FALSE Rawle Jonathan jonathan.rawle@diamond.ac.uk 0000-0001-8767-4443 Diamond Light Source FALSE Barlow David dave.barlow@kcl.ac.uk 0000-0002-0094-5122 King's College London FALSE Lawrence M. Jayne jayne.lawrence@manchester.ac.uk 0000-0003-4738-4841 University of Manchester FALSE Parker Stephen S.C.Parker@bath.ac.uk 0000-0003-3804-0975 University of Bath FALSE Edler Karen K.Edler@bath.ac.uk 0000-0001-5822-0127 University of Bath FALSE Dataset for "Assessing molecular simulation for the analysis of lipid monolayer reflectometry" BS0040 BS0050 BY0040 BY0050 CA0040 GE0020 dept_chem Reduced neutron reflectometry dataset associated with a contrast series of DSPC (distearoyl phosphatidylcholine) at the air-water interface. Molecular dynamics simulations at four different areas per molecule are included for three different force-fields. This dataset was used in the publication "Assessing molecular simulation for the analysis of lipid monolayer reflectometry". 2019-06-26 University of Bath public https://github.com/arm61/sim_vs_trad GitHub repository with code for full data analysis RightsHolder University of Bath University of Bath https://doi.org/10.13039/501100000835 STU0149 University of Bath and Diamond Light Source studentship Within this dataset are neutron reflectometry profiles that were collected at the ISIS Neutron and Muon Source, specifically the SURF instrument. Also within this dataset are the trajectories and input files for the molecular dynamics simulations of the lipid monolayers that were run using the GROMACS software. The neutron reflectometry data are presented as received following the experiment and the on-site data reduction process. For technical details for the neutron reflectometry experiment, please see Hollinshead et al., 2009 (DOI: 10.1021/la8028319). The .dat files are text files in space-separated value format. The molecular dynamics simulations were all run on the SCARF cluster at the RAL site, over 16 to 32 nodes. The production runs, that consist of 50 ns (simulation time) data, sampled every 0.1 ns. The GROMACS software (http://www.gromacs.org/) is required read the .cpt, .edr, .pdb, .tpr and .trr files. The .log and .gro files may be opened in a text editor. Please refer to the GROMACS reference manual for details of these file formats. https://doi.org/10.1021/la8028319 https://doi.org/10.5281/zenodo.3243834 en 1 10.15125/BATH-00586 https://doi.org/10.5281/zenodo.3254719 data https://doi.org/10.1088/2399-6528/ab12a9 pub open