GROMACS version:2023.1
GROMACS modification: No
I have performed a pull simulation and subsequent umbrella sampling, followed by wham (histogram) analysis.
I used pullf.xvg and tpr files to generate the output. I have pasted the respective energy landscapes below.
I have following follow-up questions:
- In gmx wham, what difference does it make if I choose pullx.xvg as an input, rather than pullf.xvg (looked into the wham documentation, but didn’t understand)
- In the output files, there are three files: hist.xvg, pmfintegrated.xvg and profile.xvg. i am trying to understand the difference between 'pmfintergated.xvg and ‘profile.xvg’ plots. One shows higher energy, the other shows lower values. I tried searching different questions in the forum and also documentation, but didn’t get the answer.
Requesting your help and inputs.
Note: I understand that at two places, my histograms are not properly overlapped. I will run those simulations by searching samples in that coordinates.
Thanks & regards,