Data Analysis Umbrella Sampling INQUIRY, list of pullf.xvg files

User discussions
1

GROMACS version: 2018
GROMACS modification: Yes/No
Here post your question:

Hello for the above topic I am assuming that the below simulations:

gmx mdrun -deffnm umbrella0
…
gmx mdrun -deffnm umbrella22

generates each of the below files:

umbrella0_pullf.xvg
umbrella1_pullf.xvg
…
umbrella22_pullf.xvg

which are then needed for the wham command correct?

(I was trying to perform the analysis without the former simulation due to my limited 8 treds on my Mac.)

Thanks:)
Joel

2

You need all of them.

3

Hi Justin and thank you for your kind affirmation. If there is a way I can access these files
(umbrella0_pullf.xvg, umbrella1_pullf.xvg…umbrella22_pullf.xvg) outside of my results to
work through the analysis please feel free to recommend how since it would be great to
visualize the wham result despite me not being able to generate the above files due to my
Quad-Core, if not understandable.:)

Best,
Joel