[gmx-users] Problem with Potential Mean Force calculation

[Rolly Ng]

Dear Gromacs user and Dr. lemkul,

 

I think my previous email is too large to send on the list. Could you please
kindly look at the link for the plots?

https://www.researchgate.net/post/GROMACS_2020_pull_code_produces_strange_Po
tential_Mean_Force_PMF_result

 

I tried to applied the umbrella tutorial to my protein-protein system, and I
am using GROMACS 2020

http://www.mdtutorials.com/gmx/umbrella/index.html

 

I have very dense windows to 0.1nm as shown on the attached histogram, but
as I look at the PMF curve, it is strange and incomplete?

 

Could you please help me to check what has gone wrong?

 

Thanks very much,

Rolly Ng