Hi Everyone,
I am facing little bit of problem in WHAM analysis.
In my system reaction coordinate start around 2.6 distance.
By after NPT the structure I have got has a distance of 3.9.
So in my WHAM analysis I have included the distance file from 3.9 and have got an energy barrier was 31k/cal and it seems intermediated was formed at 1.95 distance.
So as I have noticed that reaction started from 2.6 distance and getting some noise before that, so in my analysis this time I have included the output file from distance 2.7 only. But surprisingly I found that my energy barrier has reduced and intermediate has formed at 2.0 distance part.
Here below I have attached the the excel sheet and meta.dat files for both analysis.
Can anyone help me find why is this difference in result
Thanking you,
Abhishek
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- application/vnd.openxmlformats-officedocument.spreadsheetml.sheet attachment: WHAM.xlsx
- application/octet-stream attachment: meta.dat
Received on Mon Oct 03 2016 - 13:00:02 PDT
