GROMACS version: 2022.4
GROMACS modification: No
Hi all,
I ran a steered MD simulation followed by umbrella sampling along a reaction coordinate from 0.5-12 nm. I had no trouble getting to the step of WHAM analysis, but the outputs of the WHAM analysis seem to be incomplete. There were no errors, but the profile curve is from 0-5 nm.
I run the following lines:
ls umbrella*.tpr > tpr-files.dat
ls umbrella*f.xvg > pullf-files.dat
gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
I confirmed my steered simulation completed the 12 nm path from visualizing in VMD and plotting the force curve from the pullf.xvg file.
I also confirmed that all of my umbrella sampling of individual frames completed.
I’m very confused because I ran this at the same time as another system which had no issue, there is no error message, and everything except for the WHAM command has not given me any trouble.
I would love any suggestions including simply restarting. Thanks.