C++ code for doing simple molecular dynamics of particles with Lennard-Jones potential. It supports initial position and velocity input from simple xyz-style files, outputs atom positions and overall kinetic and potential energies. The default parameters correspond to Argon-40 atoms.
A compiler compatible with the C++ 17 standard is needed (due to inline variables in constants.h).
g++ *.cpp -std=c++17 -o sim++ -O3
Assuming the file input.dat contains the input parameters, the command to launch is:
./sim++ input.dat
The input file can also be omitted, in which case the default parameters are used.