Pull request for Boresch restraint calculation.#304
Merged
mjschnie merged 25 commits intoSchniedersLab:masterfrom Apr 16, 2026
Merged
Pull request for Boresch restraint calculation.#304mjschnie merged 25 commits intoSchniedersLab:masterfrom
mjschnie merged 25 commits intoSchniedersLab:masterfrom
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acthiel212
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Apr 16, 2026
acthiel212
commented
- Expands the Test.FindRestraints command to find guest atoms for a Boresch restraint and determines the appropriate bond, angle, and dihedral values.
- The RaoBlackwellEstimator also receives better selection criteria of residues and how to treat them during the free energy estimation.
- Lastly, villin headpiece protein file was added for eventual usage in JUnit tests on CpHMD methodology.
…d states when performing free energy estimates at other specified sites.
… unit tests that will be implemented.
…d be left empty without error
…ection happens in a consistent frame and geometry is computed in original coordinates
…the bCD H1/H2/H3 listed in GHOAT's hosts-library as defaults
…atoms only, updated coord system origin
…to minouemmad-master
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