List of examples

This page lists all the examples provided with the SDA 7 software release.

We advise you to run the barnase-barstar examples and the tutorial first. You may find it easiest to run these examples on the webSDA web server first.
Additional information can be found in the README files or directly as comments in the shell script. Please note that the examples have been prepared to demonstrate the functionality of SDA with rather short calculations. The parameters used in the examples do not necessarily match those used in published work. For the user's own applications, all parameter settings should be checked carefully and modified as necessary.

Calculation type Solutes Example name and link
Bimolecular Association Rate Constant barnase and barstar bnbs-assoc
Rigid/body docking barnase and barstar bnbs-docking
Bimolecular Dissociation Rate Contstant barnase and barstar bnbs-koff
Intermolecular energy barnase and barstar bnbs-energy
Electron transfer rate Cytochrome f and plastocyanin cytf pc
Protein-surface binding using the ProMetCS force field Gold slab and barnase aubs
Diffusion of many rigid protein molecules 128 lysozyme molecules Lysozymes_128
Diffusion of many flexible protein molecules 128 lysozyme molecules (configurations for pHs 3, 6 and 9) Lysozymes_128_flex
Diffusion of many proteins close to a surface Graphite surface and hydrophobin molecules HFBI-graphite
PMF calculation between a tripeptide and a surface Gold slab and 3 histidines peptide au3his
Sample PMF calculation using DT-Grid compressed data structure Gold slab and 3 histidines peptide au3his-dtgrid
Tutorial Tutorial
Structure of the examples diectories

Each example directory has similar sub-directories, containing the input data, output data and scripts.

data_grid/ Data files: PDB files, accessibility files (*.access) and grids (electrostatics: *.ep.grd, electrostatic desolvation: *.ed.grd, non-polar desolvation: *.hd.grd, and repulsion: *.lj.grd)
prepare_grids_and_ecm/ Scripts necessary to generate the grids (these can be used as a template for different setups)
[simulation_type]/ The main directory for running each simulation (input and output files)
[simulation_type]_hits/ Directory where we run simulations at home (HITS), you can compare output files with your own run in [simulation_type]
[simulation_type]/unit_test For developers, directory to run regression tests
[simulation_type]/generate_init_pos/ Scripts and outputs to generate the initial positions for SDAMM-type simulations
[simulation_type]/analysis/ Scripts containing exemplary usage of SDA7 tools for analysis of SDAMM-type simulations

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