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Summary | One reason our protein force field candidates may not approach the performance of AMBER force fields may be because we are getting stuck in a nearby local minimum. Loosening torsion priors may help us move away from this minimum. Torsion priors have not yet been updated in this investigation so far. This is related to the different optimization algorithms approach. | ||||||||||||||||||||||
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GitHub repo/branch |
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Status |
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Stage | Milestone/Benchmark | Contributors | Deadline | Status | ||||||||||||
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| Status | title | Not started|||||||||||||||
Fit Sage from small molecule and protein data with looser torsion priors | Starting from an up-to-date version of the protein-param-fit FF (
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Check how much torsions changed in new and previous re-fits | Check parameter changes |
| Benchmark
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Small molecule benchmarks | Run small molecule QM benchmarks |
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Protein stability benchmarks | Run GB3 benchmarks. Can likely decide whether to progress based on performance over 5 us |
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Helix folding benchmark | Run helix folding benchmark |
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Smaller peptide benchmarks | Smaller peptide NMR scalar coupling benchmarks |
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📊 Progress and findings
Curated data (or similar title)
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