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It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

Usage

Versionmodulenotes
2020.4gromacs/2020.4
2020.4gromacs/2020.4-plumedwith plumed support

Required modules

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  1. intel/20.0.3
  2. mvapich2/2.3.4 OR mpich/3.3.2

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2021.4gromacs/2021.4

2021.4gromacs/2021.4-plumed
with plumed support
2021.4gromacs/2021.4-cuda-11.6.0
gpu enabled
2021.4gromacs/2021.4-plumed-cuda-11.6.0
gpu enabled with plumed support

Required modules

  1. intel/2021.3.0
  2. mvapich2/2.3.4 OR mpich/3.3.2
  3. For Plumed support
    1. plumed/2.7.3
  4. For GPU version
    1. cuda/11.6.0


Code Block
languagebash
srun $(which gmx_mpi) (gromacs programs)

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