Hello everyone,
I need to minimize gibbs free energy in a reactive system using LAMMPS with ReaxFF. Is it possible to do it? Can I do it through minimize command? Thanks.
Guangyu Wang
Hello everyone,
I need to minimize gibbs free energy in a reactive system using LAMMPS with
ReaxFF. Is it possible to do it? Can I do it through minimize command?
minimize can definitely not be used for that. i think you first need
to teach yourself a bit more about how such free energy calculations
are performed. for a minimization, you need to first map out the free
energy surface, which is non-trivial. typically, people use one of a
variety of approaches to reduce the dimensionality of that
hypersurface, so that free energy minima can be located with less
effort.