Nadia Goué

Hi, The tutorial went fine for me until Hands-on: Set group tags using the “Tag elements from file” tool part. If I select “Tag elements from file” tool, then I...

MD : NVT equilibration step

2

@simonbray Hello, In the tutorial : https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/setting-up-molecular-systems/tutorial.html at NVT equilibration step, I couldn't get temperature convergence to 300K. In the video, at 36:33 min, I got similar values as yours...

source of test data

2

Hi, I am wondering where to find the raw datasets from where the test samples are based on ? Is the information (metadata) is available somewhere ? It is a...