mirrored from https://gitlab.com/ccp5/dl-poly/
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Updated
Jun 10, 2024 - Fortran
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
mirrored from https://gitlab.com/ccp5/dl-poly/
Coordinates of polycrystals for atomistic simulations.
Molecular Dynamic on water using Fortran
Newtonian particle dynamics -- parallel computation
Fortran95 code submissions for solving Physics problems numerically.
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…
Sequential and Parallel Molecular Dynamics
An old Fortran program for generating carbon nanotube coordinates.
A package for multiple-scale simulations on the dynamical and kinetic processes in materials
Materials developed to Computational Physics course.
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.
tesselate a crystal structure
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.