search

MDAnalysis / membrane-curvature

MDAnalysis tool to calculate membrane curvature.
https://membrane-curvature.readthedocs.io/
GNU General Public License v3.0
29 stars 6 forks source link

MembraneCurvature very slow with low number of frames #109

Open cyril-schroeder-ox opened 1 year ago

cyril-schroeder-ox commented 1 year ago

Hi all,

I noticed that when calling MembraneCurvature on only a single frame, the performance becomes very bad compared to calling it over a couple of frames (~50 sec compared to <1 sec). Is there an algorithmic reason for this?

Thanks a lot in advance!

cyril-schroeder-ox commented 1 year ago

In case this is useful to somebody else, while the above behaviour was indeed an issue, my other problem of obtaining NaN values came from having proteins inserted into the membrane.