[x] Typo in equilibration (missing an i). Although, it seems that Gulp actually gets it from the start of the word. So results should not change (should check!)
[x] If you run a production run for X time and have a sampling frequency of N that lines up 'perfectly' it seems you do not get the final conformer (giving you (X/N)-1).
Both issues are not major, and I should check if they change some simulation results. Unlikely considering how Gulp is used here.
I found two issues:
(X/N)-1).Both issues are not major, and I should check if they change some simulation results. Unlikely considering how Gulp is used here.