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NMRLipids / MATCH

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Added files for analysis #43

Closed hsantila closed 6 years ago

hsantila commented 6 years ago

This is the folder for the analysis code (analysis_NMRL3.py) , as requested. The other files are the exemplary experimental and simulation files which I used as a reference for writing the analysis.

ohsOllila commented 6 years ago

I updated a few lines in analysis_NMRL3.py related to the filenames, atom naming, and output: https://github.com/NMRLipids/MATCH/commit/19535f79fb65ff6830a9ca8dededb2a8c5dc5efc

The same commit also contains results from Slipids and CHARMM with 50% cholesterol and without cholesterol. I think that the script puts the quality of different models in the same order as I would do by looking at the figures, i.e., it seems to work reasonably. I have to do other things now, but I will analyze the rest of the simulations asap.

Since this is most likely useful for, at least, the NMRlipids III project, it would be useful to have a short description of how the fitness is measured here. This description could be also written directly by commenting on the latest NMRLipids III post: http://nmrlipids.blogspot.com/2018/09/nmrlipids-iii-quantitative-measure-for.html

hsantila commented 6 years ago

I added a short description as a reply the blog with links to the codes. I hope it is sufficient & helpful :)

ma 8. lokak. 2018 klo 13.29 ohsOllila (notifications@github.com) kirjoitti:

I updated a few lines in analysis_NMRL3.py related to the filenames, atom naming, and output: 19535f7 https://github.com/NMRLipids/MATCH/commit/19535f79fb65ff6830a9ca8dededb2a8c5dc5efc

The same commit also contains results from Slipids and CHARMM with 50% cholesterol and without cholesterol. I think that the script puts the quality of different models in the same order as I would do by looking at the figures, i.e., it seems to work reasonably. I have to do other things now, but I will analyze the rest of the simulations asap.

Since this is most likely useful for, at least, the NMRlipids III project, it would be useful to have a short description of how the fitness is measured here. This description could be also written directly by commenting on the latest NMRLipids III post: http://nmrlipids.blogspot.com/2018/09/nmrlipids-iii-quantitative-measure-for.html

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