About this document
Gromacs Distance Restraints Setup Guide by Paula Delgado is a document available to read on EtoBox.
Distance restraints in GROMACS work by applying a harmonic potential between specified atom pairs to maintain distances between r_0 and r_1. To set up a distance restraint between 1-2 nm, set r_0=1 and r_1=2 nm. The force is zero when the distance is within this range and non-zero otherwise. To implement distance restraints, define them in a [distance_restraints] block in your .itp file along with the atom indices, specify constraints=disres in your .mdp file, and include the .itp file in your topology.
- Author
- Paula Delgado
- Language
- EN