NOE distance restrained simulation

User discussions
1

GROMACS version: 2021.3
GROMACS modification: No

Dear GROMACS users,

We are running some simulations of a peptide. Is it possible to restrain the system to match average NOE distances? We are running multiple copies of the simulation system with the multidir option (each directory contains a tpr file with the same number of atoms but slightly different starting configurations). In the mdp file we set disre = ensemble

Many thanks for your advice

Arya & Lukas

2

The [distance_restraints] directive is designed to be used in conjunction with NMR data like those derived from NOEs.