mdsim

A molecular dynamics simulator. The integrator is Verlet method. Currently only supports LJ potential as force field between the particles, and NVE or NVT (using Nose-Hoover thermostat) ensembles. Neighbour list method is used to speed up the computation. The input coordinates must be given in a file named 'input.xyz', and the paramter file is to be given in 'input.in'. The output trajectories will be outputted in a file 'out.xyz' in xyz format, and the enegies, temperature, etc will be outputted in a file 'log.txt'. Any analysis like mean square displacement, etc. will output a seperate log file.