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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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fix bug in Boltzmann-weighted fitting #59

Closed zjing7 closed 2 weeks ago

zjing7 commented 3 weeks ago

There was a typo in the objective function, (model - targetweight). It is corrected as (model-target)weight

pren commented 3 weeks ago

Be careful the weight should be set based on total QM, not QM-MM.

Thanks, Pengyu

From: zjing7 @.> Sent: Thursday, November 7, 2024 8:31:34 AM To: TinkerTools/poltype2 @.> Cc: Subscribed @.***> Subject: [TinkerTools/poltype2] fix bug in Boltzmann-weighted fitting (PR #59)

There was a typo in the objective function, (model - targetweight). It is corrected as (model-target)weight

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https://github.com/TinkerTools/poltype2/pull/59

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(1 filehttps://github.com/TinkerTools/poltype2/pull/59/files)

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zjing7 commented 3 weeks ago

The weight is correct weightlist=numpy.exp(-numpy.array(qm_energy_list)/poltype.boltzmantemp)