PN vector orientation not a good measure for evaluating phospholipid force field performance, use head group order parameters instead
- Last Updated: Friday, 19 August 2016 13:13
- Written by djurre
The article below is a "guest-author" contribution by O. H. Samuli Ollila in reaction to a recent post on this blog:
"A property commonly calculated from molecular dynamics simulations of phosphatidycholine bilayers is the angle between the membrane normal and the vector from headgroup phosphorus to nitrogen (P-N angle). Sometimes the average angle is also compared to experimental estimates.
The most extensive comparison of this kind that I have seen is in the Martini group blog, where a color coded matrix visualizes the deviation between experimental and simulation values for several key properties of lipid bilayers. The simulation values in the blog were taken from extensive study by Piggot et al. (J. Chem. Theory Comput. 8, 4593 (2012)) and experimental values from various sources.