Is there a general-purpose module in LAMMPS to do Hamiltonian Replica Exchange Molecular Dynamics? I mean one that can work with various potentials and different modifications of the Hamiltonian.
Is there a general-purpose module in LAMMPS to do Hamiltonian Replica
Exchange Molecular Dynamics? I mean one that can work with various
potentials and different modifications of the Hamiltonian.
what you see is what you get. all available features in LAMMPS are
documented in the manual.
axel.
You can look at how the temper command is implemented.
Perhaps some small changes would enable HRE MD.
Steve