How to install DOCK 3.8: Difference between revisions
(asdf) |
|||
| (10 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
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 [[https://dock.docking.org/Online_Licensing/dock_license_application.html]] and download the software. | |||
<nowiki> | == Compiling from source == | ||
git | |||
See this page: [[How_to_compile_DOCK]] | |||
If you are a BKS cluster member, you should follow the instructions for compiling via pgf. The DOCK 3.8 source can be found on github: | |||
<nowiki>git clone https://github.com/docking-org/dock3.git</nowiki> | |||
For any others without 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): | |||
<nowiki>/nfs/soft/dock/versions/dock38/executables</nowiki> | |||
Here is a brief description of the various executables here at the time of writing: | |||
<nowiki> | <nowiki> | ||
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</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]] | |||
Latest revision as of 04:52, 3 March 2023
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 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 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.