GROMACS version: 2021.4
GROMACS modification: No
I have a configuration x that will be used as the starting configuration for simulation in an umbrella (-c option). To specify a harmonic potential, I need spring constant k and the zero-potential configuration x_0. I get that k is specified in pull-coord1-k, but it’s not obvious where to specify x_0. My best guess is the -r option. Is this correct?
Can I give grompp different gro files for -c and -r such that I want -c gro file to be the starting point but want the harmonic potential to be centered around -r gro file? Is this how it’s done? I can’t find assuring info out there.
Thanks for any insights!