Order parameters from united atom simulations - Githubissues

NMRLipids / NMRlipidsIVPEandPG

NMRlipids IV project, PE and PG lipids

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Order parameters from united atom simulations #2

Closed ohsOllila closed 4 years ago

ohsOllila commented 5 years ago

United atom simulations contributed in this commit https://github.com/NMRLipids/MATCH/pull/75 are calculated with the code contributed by Angle Pineiro (see https://nmrlipids.blogspot.com/2019/04/nmrlipids-ivb-assembling-pe-pg-results.html?showComment=1559046293643#c6313777060551105928 and related discussion). Other codes do not give indentical results. This has to be kept in mind when other united atom simulations will be analyzed.

ohsOllila commented 4 years ago

This issue is now thoroughly discussed in the blog: https://nmrlipids.blogspot.com/2019/04/nmrlipids-ivb-assembling-pe-pg-results.html and in the report by @patrickfuchs https://github.com/patrickfuchs/buildH/blob/master/CHARMM36_POPC_validation/report_buildH.pdf. Therefore, I close this now.