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.
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.
Packmol - Initial configurations for molecular dynamics simulations
Tinker: Software Tools for Molecular Design
Quantum mechanic mass spectrometry calculation program
Q6 Repository -- EVB, FEP and LIE simulator.
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
Playmol is a(nother) software for building molecular models
QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
RPMD and rate constant calculations on black-box potential energy surfaces
mirrored from https://gitlab.com/ccp5/dl-poly/
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
A molecular dynamics solver for molecular fluid dynamics simulation
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…
Tool to extract information from molecular dynamics trajectories
Multi-Methods for Molecules and Condensed Systems
EmDee: A Molecular Dynamics Laboratory
Molecular Dynamic simulation in Fortran using OpenMP