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Improve Yank Protocol Stability #321

Merged
merged 2 commits into from Oct 27, 2020
Merged

Improve Yank Protocol Stability #321

merged 2 commits into from Oct 27, 2020

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SimonBoothroyd
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Description

This PR attempts to improve the stability of the yank protocol by disabling YANKs built-in minimisation (using instead the default OpenMM minimisation protocol) and by not seeding simulations using the output of trailblaze.

These changes should limit the occurrences of NaN at the beginning of a YANK calculation.

Status

  • Ready to go

@SimonBoothroyd SimonBoothroyd merged commit 1a93da1 into master Oct 27, 2020
@SimonBoothroyd SimonBoothroyd deleted the yank-stability branch October 27, 2020 15:06
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