Solution

From the 2020 CSD Release, we no longer support using GOLD with Parallel Virtual Machine (PVM).

The archive linked below contains scripts which are designed to illustrate how to use the CSD Docking API and the standard Python multiprocessing module to parallelize GOLD docking on a multi-core workstation. This approach should be suitable for docking some hundreds or perhaps thousands of ligands, depending on the resources available. Further information is available in the ReadMe.txt in the archive.

Note that these scripts are not intended for running GOLD on a compute cluster; that is a separate problem and we intend to release a set of tools to help with this later in 2020.

For very large virtual-screening tasks, our new cloud-based GOLD Ultra-Large Docking product is recommended; further details are available in this CCDC Resource.


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