Hello,
I'm using westpa to track a distance between two domains in a receptor protein. I noticed in segment 34 the distance goes to zero as reported in the west.h5 file. Simulation is still running segments, and zero is not included in the bin's interval. What I want to do is to update the reaction coordinate and perform analysis. Is that possible?
Do I have to re-run the the full trajectory? how can I use w_run --oneseg to run only those segments with the wrong calculation of the distance coord?
cheers,
Eduardo