Sample Data & User Guide
In order to succesfully test our software we encourage you to download the sample data packages and configuration files for multiple tutorials (required to start the analysis without supplying your own data) available below.
The first data set consists of 10 ns MD simulation of mouse soluble epoxide hydrolase (msEH, PDB id: 1cqz) inside a TIP3P water box. A user guide is also included for this data set.
sample data 1 – zip file (661 MB)
config files – zip file (4.5KiB)
USER_GUIDE – PDF file (4,00 MB)
The second data set consists of 10 ns MD simulation of human soluble epoxide hydrolase (hsEH, PDB id: 1s8o) inside a TIP3P water box.
sample data 2 – zip file (644 MB)
config files – zip file (2.7 KiB)
The third data set consists of 10 ns MD simulation of human soluble epoxide hydrolase (hsEH, PDB id: 1s8o) containing TIP3P water molecules in a mixture with acetonitrile molecules.
sample data 3 – zip file (412 MB)
config file – zip file (1.5 KiB)
All data sets consist of 2,000 frames (10 ns saved each 5 ps).
Tutorials
Detailed tutorials you can find in the Tips and Tricks section.