Comments (5)
jchodera
commented on August 20, 2024
@andrrizzi and @Lnaden are actively working to use YANK to repeat host-guest and lysozyme calculations right now.
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GHeinzelmann
commented on August 20, 2024
I do have all the files from my BRD4 calculations stored, I can organize them and add to the input files if needed.
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nhenriksen
commented on August 20, 2024
@davidlmobley yes, I can add these!
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davidlmobley
commented on August 20, 2024
@andrrizzi and @Lnaden are actively working to use YANK to repeat host-guest and lysozyme calculations right now.
Yes, that's where I'm hoping the results and files will come from!
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commented on August 20, 2024
@davidlmobley I can add those
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Related Issues (20)
- Add README.md for host-guest inputs; add additional info
- Update text to reflect host-guest sets added in #22 HOT 1
- CD mol2 files coordinates starting in the binding pocket HOT 20
- Add additional supplementary data, perhaps in markdown files? HOT 5
- Get CD benchmarks in? HOT 3
- Provide suitable README files for CB7, GDCC benchmarks
- Provide bound-state starting structures for hosts HOT 5
- Should we use table titles and not numbers in markdown files? HOT 6
- Provide compound ID for all files HOT 5
- Parmed bug affecting cyclodextrin files HOT 6
- Update README.md to reflect how to cite (once discussion is final) HOT 4
- Mixed 1-4 scaling? HOT 2
- Typo in reference for Lysozyme L99A/M102Q - catechol experimental value? HOT 3
- Errors using cyclic host `mol2` files with non-unique atom names HOT 11
- Add machine-readable tables for all the sets HOT 3
- The SDF files for charged compounds aren't listing the formal charges of the atoms HOT 2
- PDB files for BRD4 parameterized systems are missing CONECT records HOT 2
- Include additional data, references
- gdcc-set2 and CB experimental Delta H is missing HOT 4
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