Vfuparr
Description
VF-Unity-Parallelized is a streamlined version of VirtualFlow, integrating the features of both VFVS (VirtualFlow for Virtual Screening) and VFLP (VirtualFlow for Ligand Preparation) into a cohesive workflow. Designed to operate seamlessly on SLURM systems, this workflow allows users to easily incorporate any docking software of their choice, ensuring maximum flexibility.
The core workflow involves users supplying a SMILES text file, the receptor of interest, and the docking parameters to facilitate large-scale docking simulations. Out-of-the-box, VF-Unity-Parallelized is configured to support docking with QuickVina 2.0 and Smina.
Execution within SLURM environments is highly optimized, with computations distributed in parallel across multiple CPUs and nodes. This design ensures efficient linear scaling relative to the number of molecules provided.
Environment Modules
Run module spider vfuparr to find out what environment modules are available for this application.
System Variables
- HPC_VFUPARR_DIR - installation directory
- HPC_VFUPARR_BIN - executable directory
Additional Information
Note: To run the workflow, clone the repo from https://github.com/VirtualFlow/VFUparr?tab=readme-ov-file, then load the module vfuparr/20240320 to run the scripts. The dependencies needed are already available when loading the module vfuparr/20240320. There's no need to load the additional modules specified in the "submit.sh" file.