How to perform Simulated Annealing in GROMACS

TUTORIALS

8/2/20231 min read

Simulated Annealing is a technique used to search for global minimum energy conformations by gradually cooling the system during a molecular dynamics simulation. In GROMACS, you can perform Simulated Annealing by modifying certain Molecular Dynamics (MD) options in the .mdp file. Here are the key options to set up Simulated Annealing in GROMACS:

  1. annealing = This option sets if the