This guide is designed to provide users with practical advice on using the hySAS module. For theoretical information about the method, please refer to the related manuscript. The guide is divided into several sections:
A brief introduction to the method, basic concepts, and an overview of the analyses that can be performed.
From coordinates to a SAS curve: steps and examples to analyse a PDB file or a trajectory.
Combining GROMACS and PLUMED to generate conformational ensembles restrained by SAS data using different coupling methods.
Guidelines and tips for preparing the input files.
Technical suggestions and a real-case example for installing PLUMED with ARRAYFIRE support on a SLURM-based HPC.