AutoDock is an open-source program for doing molecular docking, significantly improves the average accuracy of the binding mode predictions compared to AutoDock 4
Versions and Availability
▶ Display Softenv Keys for autodock_vina on all clusters
▶ Softenv FAQ?
The information here is applicable to LSU HPC and LONI systems.
SoftEnv is a utility that is supposed to help users manage complex user environments with potentially conflicting application versions and libraries.
System Default Path
When a user logs in, the system /etc/profile or /etc/csh.cshrc (depending on login shell, and mirrored from csm:/cfmroot/etc/profile) calls /usr/local/packages/softenv-1.6.2/bin/use.softenv.sh to set up the default path via the SoftEnv database.
SoftEnv looks for a user's ~/.soft file and updates the variables and paths accordingly.
Viewing Available Packages
Using the softenv command, a user may view the list of available packages. Currently, it can not be ensured that the packages shown are actually available or working on the particular machine. Every attempt is made to present an identical environment on all of the LONI clusters, but sometimes this is not the case.
$ softenv These are the macros available: * @default These are the keywords explicitly available: +amber-8 Applications: 'Amber', version: 8 Amber is a +apache-ant-1.6.5 Ant, Java based XML make system version: 1.6. +charm-5.9 Applications: 'Charm++', version: 5.9 Charm++ +default this is the default environment...nukes /etc/ +essl-4.2 Libraries: 'ESSL', version: 4.2 ESSL is a sta +gaussian-03 Applications: 'Gaussian', version: 03 Gaussia ....
Listing of Available Packages
For a more accurate, up to date list, use the softenv command.
Currently there are some caveats to using this tool.
- packages might be out of sync between what is listed and what is actually available
- resoft and soft utilities are not; to update the environment for now, log out and login after modifying the ~/.soft file.
softenv is available on all LSU HPC and LONI clusters to all users in both interactive login sessions (i.e., just logging into the machine) and the batch environment created by the PBS job scheduler on Linux clusters and by loadleveler on AIX clusters..
This information can be viewed using the softenv command:
Managing Environment with SoftEnv
The file ~/.soft in the user's home directory is where the different packages are managed. Add the +keyword into your .soft file. For instance, ff one wants to add the Amber Molecular Dynamics package into their environment, the end of the .soft file should look like this:
To update the environment after modifying this file, one simply uses the resoft command:
▶ Display Module Names for autodock_vina on all clusters.
▶ **FIX-ME** FAQ?
AutoDock Vina can use multiple cores in computation by adding --cpu arg .
The usage summary can be obtained with "vina --help": Input: --receptor arg rigid part of the receptor (PDBQT) --flex arg flexible side chains, if any (PDBQT) --ligand arg ligand (PDBQT) Search space (required): --center_x arg X coordinate of the center --center_y arg Y coordinate of the center --center_z arg Z coordinate of the center --size_x arg size in the X dimension (Angstroms) --size_y arg size in the Y dimension (Angstroms) --size_z arg size in the Z dimension (Angstroms) Output (optional): --out arg output models (PDBQT), the default is chosen based the ligand file name --log arg optionally, write log file Misc (optional): --cpu arg the number of CPUs to use (the default is to try to detect the number of CPUs or, failing that, use 1) --seed arg explicit random seed --exhaustiveness arg (=8) exhaustiveness of the global search (roughly proportional to time): 1+ --num_modes arg (=9) maximum number of binding modes to generate --energy_range arg (=3) maximum energy difference between the best binding mode and the worst one displayed (kcal/mol) Configuration file (optional): --config arg the above options can be put here Information (optional): --help display usage summary --help_advanced display usage summary with advanced options --version display program version For convenience, some command line options can be placed into a configuration file. e.g. receptor = hsg1/rigid.pdbqt ligand = ligand.pdbqt center_x = 2 center_y = 6 center_z = -7 size_x = 25 size_y = 25 size_z = 25 energy_range = 4
- The AutoDock Vina home page has a variety of resources that may be of interest.
Last modified: April 04 2016 15:23:17.