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mdrunTable of contentsThe 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, L-BFGS, or Steepest Descents energy minimization. Normal Mode Analysis is another option.
Parallel calculationsTo launch mdrun in parallel over N processors, it must be executed as an mpirun process, i.e.: mpirun -np N mdrun_mpi [options] To prepare the input for parallel calculations, see notes here about using grompp.
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