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Make repex velocity randomisation optional#128

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lohedges merged 1 commit intodevelfrom
fix_velocity_randomisation
Mar 13, 2026
Merged

Make repex velocity randomisation optional#128
lohedges merged 1 commit intodevelfrom
fix_velocity_randomisation

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This PR makes velocity randomisation at the start of each repex cycle optional (defaulting to False). Since we are scaling force field parameters (for FEP and REST2) velocity randomisation shouldn't be required, since each replica is already at the correct thermal distribution. This should lead to a performance boost for large systems.

@akalpokas

@lohedges lohedges added the bug Something isn't working label Mar 13, 2026
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Looks good, thanks!

@lohedges lohedges merged commit 55f0af4 into devel Mar 13, 2026
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@lohedges lohedges deleted the fix_velocity_randomisation branch March 13, 2026 10:51
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2 participants