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AMBER: Difference between revisions
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==Loading AmberTools 21== | ==Loading AmberTools 21== | ||
Currently, AmberTools 21 is available on all clusters. | Currently, AmberTools 21 is available on all clusters. | ||
=== Non-GPU version === | === Non-GPU version === | ||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 ambertools/21 | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 ambertools/21 | ||
source $EBROOTAMBERTOOLS/amber.sh | source $EBROOTAMBERTOOLS/amber.sh | ||
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Provides the following MD engines: sander, sander.LES, sander.LES.MPI, sander.MPI, and sander.OMP | Provides the following MD engines: sander, sander.LES, sander.LES.MPI, sander.MPI, and sander.OMP | ||
=== GPU version === | === GPU version === | ||
module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 | module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21 | ||
source $EBROOTAMBERTOOLS/amber.sh | source $EBROOTAMBERTOOLS/amber.sh | ||