ATB Trajectory Repository Guide

The ATB Trajectory Repository

The repository is a long term archive for simulation input and output files. All the files input into the repository are searchable and can be scanned for metadata such as the temperature, time-step and molecular compounds. The published data can be used by others and the repository may eventually be used to automate trajectory analysis.

The repository can be found at http://scmb-ckan.its.hpc.net.uq.edu.au

File Format

Before the files can be uploaded to the repository, they must be arranged and named according to a specific convention.

How to Upload to the Repository

Connecting to the Server

The repository can be ssh'd into through

molecular-dynamics.atb.uq.edu.au

or

scmb-ckan.its.hpc.net.uq.edu.au

Note: Your uq user account will not automatically exist on the repository server and will need to be created by someone who already has an account or by ITS.

Transferring files

Transferring file to the repository is done through an rsync via ssh. For example:

rsync --no-owner --no-group -PLav poretension_DEiPC_H2O_512_303K_st020/

youraccount@molecular-dynamics.atb.uq.edu.au:/trajectory_data/youraccountdirectory/bilayer_pores/poretension_DEiPC_H2O_512_303K_st020/

For more information please read the google document https://docs.google.com/document/d/1pXA8BDk7EG4fXNtfhKI99da0vLidfV3AIxH8cFvpSsA/edit