LC Collaboration Zone (LC CZ) Resources
- Access to CPB resources
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please apply for membership in the 'ncpbr' group here (lc-idm.llnl.gov).
- Access to the AHA Protein Binding Atlas
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The Protein Binding Atlas can be accessed through this link. Currently the site is open to all AHA Professional Members.
- Access to GOSTAR Database and Focused Extraction Services
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Contact Marisa Torres(49) for GOSTAR searching
Contact Brian Bennion(1) for excelra data extraction
- Access to the LLNL Small Molecule Datastore
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TBD
Center Software Licenses and Downloads
| Resource | How to Access/Download | POC |
|---|---|---|
|
MOE-Molecular Operating Environment (Chemical Computing Group) |
Site wide license accessible from LC CZ /usr/workspace/ncpbr/software/moe2023/ Mac, Linux, Windows downloads for LLNL workstations/Laptops only |
|
|
Allchemy-Small molecule forward and retro synthetic Prediction |
Cloud WebApp user licenses available upon request (<=20 in 2024) |
|
|
Modeler-Protein homology modeling (Discovery Studio) |
Access from LC CZ: /usr/workspace/software/DiscoveryStudio/ Mac, Linux, Windows downloads for LLNL workstations/Laptops only One user license for use on LC CZ or LLNL workstations/Laptops (need license server info) |
|
|
percepta-Small molecule physical property predictor (ACDLabs) |
Access from LC CZ: /usr/workspace/software/ACDLabs/ Mac, Linux, Windows downloads for LLNL workstations/Laptops only One user license for use on LC CZ or LLNL workstations/Laptops (need license server info) |
|
|
CGenff-Small molecule parameterization tool (Biosilcs) |
Access from LC CZ: /usr/workspace/software/BioSilcs/ Mac, Linux, Windows downloads for LLNL workstations/Laptops only One user license for use on LC CZ or LLNL workstations/Laptops (need license server info) |
|
|
Gaussian16,Gausview, Linda, GMMX -Small molecule ab initio calculator toolkits (Guassian.com) |
Site wide license /usr/workspace/ncpbr/software/gau16/ Mac, Linux, Windows downloads for LLNL workstations/Laptops only |
|
|
Haddock-CNS |
Non commercial site wide license Access from LC CZ: /usr/workspace/ncpbr/software/Haddock (spack packages available soon) Mac and Linux downloads for LLNL workstations/Laptops only |
|
|
AlphaFold |
/p/vast1/alphafol There's a README file in the above directory and a sample run file at /p/vast1/alphafol/alphafold-2.3.1/run_script for batch jobs. This version of AlphaFold2 will only run on x86_64 machines and can use GPUs (Pascal). |
|
|
Rosetta |
/usr/workspace/ncpbr/software/rosetta |
|
|
PyRosetta |
/usr/workspace/ncpbr/software/pyrosetta |
|
|
biorender |
Limited seats for LLNL users |
|
|
graphpad |
Limited seats for LLNL users |
Classified Resources
TBD
LC ISRD Resources
TBD
Additional Classified Computing Resources
TBD