Comments (5)
@nhenriksen - would also be interested in your thoughts on this.
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I think this is a good idea. Since the main idea of the paper is comparing results from different free energy methods, it would be helpful to list the theoretical work that has been done for the same system. For me that is straightforward to add, just let me know how we are going to proceed (adding a DOI somewhere would work for me).
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@davidlmobley I think this is a good idea. Might be hard to keep it up to date, but hopefully the broader community could help out.
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@nhenriksen - that's part of my thinking of not putting it in the paper; then I'll feel less responsible to keep it up to date myself, but people can use it as a way to advertise what they've learned, and we can stick stuff there when we become aware of it. And since it won't be in the paper, we won't have to "polish" as much before sticking things there.
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Sounds good!
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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
- Get CD benchmarks in? HOT 3
- Provide suitable README files for CB7, GDCC benchmarks
- Provide bound-state starting structures for hosts HOT 5
- Deposit calculated values for provided files when available 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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