bsc-cns-eapm / pele_platform-container

pele_platform-container

PELE Platform is a suite of packages that aims to find novel solutions to drug discovery problems in a matter of hours. Most of its tools revolve around PELE, our proprietary software to explore the potential energy surface of biochemical systems.

The github of the pele_platform can be found: Github

How to use the pele_platform container

This container can only be used in one node. Multi-node execution is not possible.

Workflow to execute a simulation:

1. Copy or modify the files in sharedDirectory.

• input.yaml: the config file (see pele_platform documentation for more info).
  • Must have the system path -> complex.pdb.
  • If there is a template must have the templates path -> ndpz (name may be different).
• complex.pdb: the pdb of the complex to study.
• ndpz: a templete file (name may be different).
• License: where the PELE licenses are stored.

2. Launch the platform.sif with the following command:

singularity run -B /home/oxipro/platform/sharedDirectory:/home/pele_platform platform.sif

3. When the simulation is finished a folder with the results should appear in your sharedDirectory.
4. For more information how to run pele_platform see the documentation.