Results of umbrella sampling

User discussions
1

Hello.

The followings are the results of umbrella sampling.

AAA
AAA864×605 4.48 KB
bb
bb888×566 6.87 KB

How can I achieve the PMF, which is similar to the one in the tutorial?
I mean in my plots, x-axes are not the same, while in tutorial both have the same x-axes.

Thank you.

2

Hi,
Yes, your first plot does not correspond to the second one. Maybe the legend of the first plot is wrong. It is difficult to answer to the post. There are many GROMACS tutorials around.
Best regards
Alessandra

3

Thank you for your response.
I followed the umbrella sampling tutorial, which is written by Dr. Lemkul. Nonetheless, I made a few changes to the pull code. I don’t know whether it is the case or not.

4

Hi,
I am not familiar with this tutorial. But when you post process the data using gmx wham you get the histogram you reported but a file profile.xvg that contains the pmf curve.
Alessandra