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Parallel savePDBWaterBridgesTrajectory #1931

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merged 8 commits into from
Aug 7, 2024

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jamesmkrieger
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From segname PROA from CCT, this gives a speed-up of about 3.3x for 10 frames.

Without the fix the time is 163.88 seconds and with the fix the time is 48.96 seconds.

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@karolamik13 karolamik13 left a comment

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I tested the code on caseStudy5.ipynb - everything is working fine.
I performed the calculations suggested by James - with one chain, it is working fine.

@karolamik13 karolamik13 merged commit 34fa7be into prody:main Aug 7, 2024
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@jamesmkrieger jamesmkrieger deleted the parallel_savePDBwbt branch August 14, 2024 11:03
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2 participants