Thomas Löhr

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icon company Bind Research icon location London, UK icon location Head of Compute / Co-founder @bindresearch.org | Simulations, Drug Design, Disordered Proteins

Results 2 issues of Thomas Löhr

Frequent "Should have \sum_n W_nk = 1" errors in analysis

4 comment

I've noticed that for some systems legs fail due to: ``` ParameterError: Warning: Should have \sum_n W_nk = 1. Actual column sum for state 0 was 0.990260. 15 other columns...

Open zip export on startup / set zip via configuration

Great tool! Is there any way to open a `.zip` export on startup of the container automatically? This would make automated deployments of your tool much easier :)