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Gromacs Parallelization Example


Gromacs is a package used to simulate molecular dynamics, predominantly for biochemical molecules. It is also very proficient in calculating non-bonded interactions in non-biological systems, such as polymers.

This is an example showcasing the parallelization capabilities of Gromacs on Rescale.


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Simulation Code Gromacs 5.1.1
Analysis Type Molecuar dynamics
Description Gromacs example using MPI
Suggested Hardware Nickel / 4 cores
Command
cd d.dppc; gmx grompp -v; mpirun -np $RESCALE_CORES_PER_SLOT gmx_mpi mdrun
Estimated Run Time 7 minutes

Last Updated: Dec 02, 2016 02:16PM PST

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