Closed EmperorJia closed 1 year ago
Thanks for your interest! The initial_pdb_dir
config option allows you to input any molecular system. The data in DeepDriveMD-pipeline/data/bba/system
is an example of how a single structure could be input to initialize DeepDriveMD.
Here is a note about it in our readme: https://github.com/DeepDriveMD/DeepDriveMD-pipeline#note-on-input-data
The /p/gpfs1/brace3/data/bba/ddmd_input
is a specific path used in one of our tests, to work with your own data, update this path in the config to be an absolute path to your system directory (as shown in the note).
Oh, I got it. Thanks for your quik reply!
Hello! I'm replicating this project and I've got a question. In
DeepDriveMD-pipeline/test/bba/lassen-integration.yaml
, I seeinitial_pdb_dir: /p/gpfs1/brace3/data/bba/ddmd_input
, but I didn't find this directory in the project, except forDeepDriveMD-pipeline/data/bba/system
. Are they the same? If not, would you please provide me the initial pbd files? Thanks in advance.