Reweighting a WT-Metad simulation

7 views
Skip to first unread message

jerryt...@gmail.com

unread,
Dec 18, 2025, 11:07:05 AM (2 days ago) Dec 18
to PLUMED users
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
COLVAR.dat
COLVAR_reweight.zip
ffd12.dat
plumed.dat
N-N_N-H_Cont_Plot.png
plumed_reweight.dat
Reply all
Reply to author
Forward
0 new messages