******************************DYNAMIC MUTAGENESIS ENGINETEST FILE DATA README****************************** The following file is to be downloaded and uncompressed automatically by DyME during installation if the user chooses to do so. Contents will be extracted locally within the DyME directory, and into the main database accordingly. It is not necesary to download or handle these files manually. The following information is provided for informative purposes on the file contents. *****************************************************************************************************************File: dyme-test-data-md.tarSize: 11GBContains: Raw MD inputs and outputs, as generated by DyMELocation: https://zenodo.org/deposit/18014320DIO: 10.5281/zenodo.18014320 Contents: - Two directories containing test data of the case study (ABL1 and FYN, respectively named 49 and 50) - Each project directory has 3 subdirectories: inputs, outputs and mutants. - The directory "inputs" contains the original input files of the project, as uploaded to DyME. - The directory "outputs" is for future use, and should be empty. - The directory "mutants" contain one subdirectory per mutant (n=32, including wildtype). - Each mutant folder contains two subdirectories: "inputs" and "outputs" - The "inputs" subdirectory contains files necesary to run MD simulations and data scavenging. - The "outputs" subdirectory contains raw outputs generated by DYME, including the MD trajectory in H5 format.*****************************************************************************************************************