mdrun

From wiki.gromacs.org

The mdrun program is the main computational chemistry engine within GROMACS. Obviously, it performs Molecular Dynamics Simulations, but it can also perform Brownian Dynamics and Langevin Dynamics as well as Conjugate Gradient or Steepest Descents energy minimization. Normal mode analysis is another option.

[edit] Parallel calculations

See notes here about using grompp

[edit] Reference

• Manual:mdrun_3.3.2
• GROMACS Manual, Appendix D67
• mdrun, Online Manual