Level 1: How to run your first simulation with RUMD

This tutorial assumes basic GNU/Linux knowledge, a successful installation of RUMD and a little portion of gumption mixed with interest in molecular dynamics. For plotting the results from simulations it is assumed that xmgrace is installed, but other plotting programs can be used if you prefer.

The basic work-flow of doing simulations is:

• Specify initial condition, i.e., the initial positions and velocities to be used in the simulation. This also involves the number of particles ($N$) and the (initial) density ( $\rho\equiv N/V$).
• Running the actual simulation. This can be done interactively or by a script in python. It includes defining how particles interact with each other (i.e., the potentials used), what integrator to use (and the associated parameters, e.g., time-step and temperature.)
• Post-processing data analysis.

The following sub-sections will take you through these steps.