Reproduction package for "Committors and Reaction Rates from Trial Functions That Violate the Boundary Conditions"
收藏资源简介:
Self-contained code and data to reproduce the figures and quantitative claims of Petersen, Lichtinger and Covino, "Committors and Reaction Rates from Trial Functions That Violate the Boundary Conditions". The package bundles the sliced_committor library, a vendored data-loading layer, and the AIB9 and chignolin (CLN025) inputs. It depends on nothing outside itself: "make check" verifies that the bundled library is the one in use, and "make lint" asserts that no module imports the authors' wider research codebase. "make verify" compares regenerated results against the published values with per-quantity tolerances. Villin HP-35 trajectories are licensed by D. E. Shaw Research and are NOT redistributed here; the villin panels of Figure 2 require a licence obtained directly from DESRES. See docs/DATA.md. Code is MIT licensed; data files are CC BY 4.0.



