How to install DOCK 3.8: Difference between revisions
| Line 22: | Line 22: | ||
dock38_matchcap : Same as above, but for 3.8 | 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</nowiki> | dock38_nogist : DOCK 3.8 sans error messages that sometimes occur when using recently built ligand libraries</nowiki> | ||
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. | |||
[[Category:DOCK 3.8]] | [[Category:DOCK 3.8]] | ||
[[Category:Developers]] | [[Category:Developers]] | ||
Revision as of 04:46, 3 March 2023
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.