Molecular Dynamic on water using Fortran

mirrored from https://gitlab.com/ccp5/dl-poly/

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.

AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

An old Fortran program for generating carbon nanotube coordinates.

Coordinates of polycrystals for atomistic simulations.

Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle int…

Materials developed to Computational Physics course.

Fortran95 code submissions for solving Physics problems numerically.

Newtonian particle dynamics -- parallel computation

A package for multiple-scale simulations on the dynamical and kinetic processes in materials

Sequential and Parallel Molecular Dynamics

tesselate a crystal structure