Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
This looks relatively straightforward and may be informative and useful to students, especially those unfamiliar with Fortran, since replica exchange is so widespread.
Not originally included in the production release, since the user would have to have a suitable MPI/Python package installed, and the interface is less standard than for Fortran and C. Examples are pypar and mpi4py. We would have to pick one, and could not help much with enquiries from users who could not get their own MPI/Python installation to work.
This looks relatively straightforward and may be informative and useful to students, especially those unfamiliar with Fortran, since replica exchange is so widespread.
Not originally included in the production release, since the user would have to have a suitable MPI/Python package installed, and the interface is less standard than for Fortran and C. Examples are pypar and mpi4py. We would have to pick one, and could not help much with enquiries from users who could not get their own MPI/Python installation to work.