Absolute restraints

User discussions
1

GROMACS version:2021.4
GROMACS modification: No

i’d like to optimize/energy minimize a molecule, and also apply (absolute) position restraints
to some of the atoms, but the coordinates of the positions, which i want constrain these atoms to,
are supposed to be different from the corresponding coordinates in my initial structure.
is there a way to do that?
cheers,
michael

2

The origin of the restraints is set by providing a coordinate file to grompp -r with the coordinate values you wish to set as the reference.

3

that’s exactly what i was looking for, thanks!