Search results

Page title matches

• Category:AWS DOCK
  Protocols for running DOCK software on AWS. Specifically DOCK 3.8 (and others in the DOCK3 family) ...software, the toolchain we use can be extended to facilitate setting up an AWS Batch environment for any sort of massively parallel computation.
  1 member (0 subcategories, 0 files) - 03:32, 22 June 2022
• AWS DOCK Environment Setup
  #REDIRECT [[AWS:Set up account]]
  32 bytes (5 words) - 20:38, 14 September 2022
• Docking in AWS With DOCK 3.8
  ...nformation on how to set up spot fleet permissions, see here: https://docs.aws.amazon.com/batch/latest/userguide/spot_fleet_IAM_role.html#spot-fleet-roles ...from the AWS_BATCH_JOB_ARRAY_INDEX'th file (0-indexed, because that's how aws happens to do it) listed under the directory
  8 KB (1,200 words) - 23:16, 2 December 2021
• AWS DOCK Environment Setup Advanced Usage
  [[Category: AWS DOCK]] ...r MAX_CPUS values (for example, after getting a limit increase approved by AWS support). Just provide the same parameters as before (name, region, etc) ex
  6 KB (1,036 words) - 17:51, 28 July 2022

Page text matches

• Category:AWS DOCK
  Protocols for running DOCK software on AWS. Specifically DOCK 3.8 (and others in the DOCK3 family) ...software, the toolchain we use can be extended to facilitate setting up an AWS Batch environment for any sort of massively parallel computation.
  1 member (0 subcategories, 0 files) - 03:32, 22 June 2022
• AWS:Cleanup
  * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
  1 KB (215 words) - 21:29, 14 September 2022
• DOCK 3.8:How to install pydock3
  [[pydock3]] is a Python package wrapping the [[DOCK|DOCK Fortran program]] that provides tools to help standardize and automate the go to the dock.compbio.ucsf.edu license server, request a license, obtain it, and download
  923 bytes (140 words) - 23:37, 2 November 2022
• Using AWS Setup For Cloud Computation
  = Introduction to the aws-setup platform = ...The power of these scripts lies in the deep knowledge they encapsulate of AWS systems.
  4 KB (562 words) - 16:38, 9 August 2022
• Selecting tranches in ZINC22
  Current method to select tranches to dock in ZINC 22 . * AWS, .s3 suffix
  2 KB (352 words) - 22:19, 25 March 2021
• Build new dock64 docker image
  * edit as you see fit including new dock executable * now go to aws and use it.
  231 bytes (41 words) - 17:23, 13 April 2021
• DOCK38:Job configuration
  ...oposal for a job configuration file that can be used to manage LSD jobs in DOCK 3.8 preset: aws
  1 KB (194 words) - 19:01, 1 September 2022
• DOCK 3.8
  DOCK 3.8 has been the primary version of DOCK 3 since January 2021. DOCK 3.8 is now organized into a number of smaller repositories, each with a spe
  3 KB (413 words) - 17:06, 8 April 2023
• AWS:Upload files for docking
  * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]] THIS TUTORIAL
  5 KB (797 words) - 22:10, 11 October 2022
• AWS:Merge and download results
  * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
  6 KB (897 words) - 21:30, 14 September 2022
• AWS:Set up account
  * Tutorial 1 AWS:Set up account THIS TUTORIAL * Tutorial 2: [[AWS:Upload files for docking]]
  8 KB (1,333 words) - 20:38, 19 October 2022
• AWS DOCK Environment Setup Advanced Usage
  [[Category: AWS DOCK]] ...r MAX_CPUS values (for example, after getting a limit increase approved by AWS support). Just provide the same parameters as before (name, region, etc) ex
  6 KB (1,036 words) - 17:51, 28 July 2022
• Docking in AWS With DOCK 3.8
  ...nformation on how to set up spot fleet permissions, see here: https://docs.aws.amazon.com/batch/latest/userguide/spot_fleet_IAM_role.html#spot-fleet-roles ...from the AWS_BATCH_JOB_ARRAY_INDEX'th file (0-indexed, because that's how aws happens to do it) listed under the directory
  8 KB (1,200 words) - 23:16, 2 December 2021
• AWS:Submit docking job
  * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
  8 KB (1,398 words) - 22:11, 11 October 2022
• Official file locations
  Also mirrored on AWS. == /nfs/exc/dock/zinc22 ==
  2 KB (276 words) - 23:20, 3 May 2021
• DOCK 3.8:How to build a release
  ...rmal definition of a release of the [https://dock.compbio.ucsf.edu/ ''UCSF DOCK''] software suite * put on DOCK license server
  3 KB (491 words) - 21:46, 22 February 2024
• ZINC-22:One time rearrangement Jan 25 2022
  ...important for making ZINC-22 easy to download. We are updating Wynton and AWS at the same time. The solution is to use the new SDI files and to dock them again.
  2 KB (297 words) - 17:15, 1 February 2022
• DOCK:History
  The History of [[DOCK]], longish version ...ation has been found, it is evaluated by any of several scoring functions. DOCK may be used to explore the binding modes of an individual molecule, or be u
  11 KB (1,545 words) - 17:01, 27 January 2021
• OCI:Set up account
  ...ing up an environment on your OCI account, you will need to run initialize-aws-batch.bash. This script only needs to be run once per account. For advanced usage of the oci-setup tool, see here: [[OCI DOCK Environment Setup Advanced Usage]]
  8 KB (1,318 words) - 18:35, 22 March 2023
• User talk:Frodo
  ...rt/lsregister -kill -r -domain local -domain system -domain user ; killall Dock aws s3 sync adler s3://docking-archive/backups/adler
  10 KB (1,497 words) - 18:17, 18 November 2019