Dear Forum,
My apologies for the long message.
I have done the metadynamics tutorial 21.4 and would like to make sure I have used reweighting correctly to add a second CV and the plot the data. My system is a simple reaction transformation:
(CH3)2N-NO + H2O -> (CH3)2NH + HONO
My original MetaD used the N-N bond distances as CV1. I want to include the formation of the N-H bond as CV2 by reweighting the original trajectory with the driver, then visualize with a contour plot and calculate Free Energy. I've attached the original and reweighted plumed.dat and COLVAR files, as well as the snippet of python code I used for the contour plot (from 21.4 tutorial)
My questions are:
1. Did I do this correctly?
2. How do I deal with the white space (-inf?) data in the ff12.dat file?
3. Other comments/suggestions?
I am finding Plumed to be very valuable tool in my research.
Thank you so much for your help,
Jerry