GROMACS version: Gromacs 2022.2
GROMACS modification: Yes/No
Dear all,
I am using transformation reaction co-ordinates to perform umbrella sampling of a rare event. I have used two reaction co-ordinates and transformed them using transformation utility of Gromacs. While doing ‘gmx wham’ I ended up with following error:
Fatal error:
Part1/umbrella17.tpr: Pull coordinate 1 has force constant of of 0.
That doesn’t seem to be an Umbrella tpr.
Please help to solve this problem.
Did you supply a pull coordinate selection with -is?
If not, I guess you need to do that.
If you did, you probably provided a wrong selection.
Thanks for the help