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Feature DMR#136

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lohedges merged 3 commits intoOpenBioSim:develfrom
akalpokas:feature_DMR
Mar 30, 2026
Merged

Feature DMR#136
lohedges merged 3 commits intoOpenBioSim:develfrom
akalpokas:feature_DMR

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@akalpokas
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This PR updates the existing ring_break_morph and reverse_ring_break_morph schedules to use Direct Morse Replacement (DMR) approach rather than the original indirect approach. Key modifications are the introduction of a "hard" and "soft" Morse bond potential restraints which are used to carry out the bond-annihilation, everything else remains unchanged.

ring_break_morph schedule:
image

reverse_ring_break_morph schedule:
image

I have done limited single replicate testing that shows the reverse schedule gives the exact opposite answer for the CHK1 C20 --> C17 vacuum leg (when running C17 --> C20).

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Great, thanks for this!

@lohedges lohedges merged commit 40f5aa2 into OpenBioSim:devel Mar 30, 2026
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@akalpokas akalpokas deleted the feature_DMR branch March 30, 2026 15:20
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2 participants