ISISNeutronMuon / ISISNeutronMuon/MDMC

Parametrization of several parameters simultaneously: LJ, angles (inefficient disaster)

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#1,343 0 comments 0 reactions 1 assignee Claimed by @franzlang View on GitHub
bug P4
Dominant language
Python
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Description

**Description of the error**
When refining only sigma and epsilon in case of water simulations a user gets an output in the form of only 2 parameters.
If the user wants to refine other parameters, like angles, then the software starts to do it for every single molecule. It seems that every single molecule gets its very own set of parameters for 1 iteration.

**Describe the expected result**
The expectation was to get few columns: iteration, fom, epsion, sigma+ 2 parameters defining the angular change, where we have one set of parameters for all molecules of the same kind.

**Describe the actual result**
Results are printed respectively to the number of molecules. If we have 1000 molecules then we will see thousands of columns and parameters are all different.

**Suggested fix**
The fix would be to make thing look more civil and have a well defined set of parameters.
[REFINEMENT_PROBLEM.txt](https://github.com/MDMCproject/MDMCv0.2_pilot/files/12736522/REFINEMENT_PROBLEM.txt)

**Additional details**
I am attaching the text-file with the crazy output.

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