How to install DOCK 3.8

Many of the tutorials on how to use DOCK software assume you have access to an executable DOCK program- sometimes referred to as DOCKEXEC, or simply DOCK. This page describes how to gain access to this program.

Obtaining a License

Please obtain a license via the DOCK license server [[1]] and download the software.

Compiling from source

See this page: How_to_compile_DOCK

If you are a BKS or Wynton cluster member, you should follow the instructions for compiling via pgf. The DOCK 3.8 source can be found on github:

git clone https://github.com/docking-org/dock3.git

For any others without access to our clusters or a PGF license, follow the gfortran instructions.

Prebuilt Executable

DOCK is constantly being modified & fine-tuned, sometimes there may be a special version of DOCK floating around you want to use, or perhaps you have a special version of your own you'd like to share. We collect all custom DOCK executables on the BKS cluster at this location (which is world-writable):

/nfs/soft/dock/versions/dock38/executables

Here is a brief description of the various executables here at the time of writing:

dock37_vanilla   : standard DOCK 3.7 executable
dock38_vanilla   : standard DOCK 3.8 executable 
dock37_matchcap  : DOCK 3.7 executable that more strictly caps the number of matches DOCK generates - slightly faster!
dock38_matchcap  : Same as above, but for 3.8
dock38_nogist    : DOCK 3.8 sans error messages that sometimes occur when using recently built ligand libraries

You are encouraged to also included the source code in this directory as a tar.gz file with the same base name as your executable.