Introduction

Free Molecular Dynamics (FMD) is a library for performing classical molecular dynamics (MD) simulations on different kinds of computers, from personal computers to computer clusters. It is written in C.

FMD is a growing project. At the moment, its features and capabilities include:

  • It can run on personal computers, workstations, clusters and supercomputers;

    • uses MPI for distributed-memory message-passing parallelism;

    • uses OpenMP for shared-memory parallelism.

  • It provides tools for performing combined atomistic-continuum simulations, where MD is combined with finite-difference-based solvers of PDEs [1];

    • An example is simulations which use TTM-MD model (see [2] & [3], for instance).

  • It utilizes events and event-handlers to interact with calling programs;

    • Events are created when something significant occurs, e.g. when a user-defined timer ticks;

    • FMD calls the event-handler set by the calling program to handle those events.

  • It can save atomic coordinates in XYZ, VTF and CSV formats.

  • It supports EAM, Morse, and Lennard-Jones potentials.

  • It provides Berendsen thermostat.

  • It provides microcanonical NVE ensemble.

  • It can save state files for continuing simulations.