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AMBER: Difference between revisions
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==Introduction== <!--T:1--> | ==Introduction== <!--T:1--> | ||
Amber is the collective name for a suite of programs that allow users to perform molecular dynamics simulations, particularly on biomolecules. None of the individual programs carry this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. | Amber is the collective name for a suite of programs that allow users to perform molecular dynamics simulations, particularly on biomolecules. None of the individual programs carry this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. | ||
==Running Amber 18== | |||
Currently, versions 18 and 18.10-18.11 are available on all clusters. | |||
Non-GPU versions | |||
module load gcc/5.4.0 openmpi/2.1.1 amber/18 scipy-stack/2019a | |||
or | |||
module load gcc/5.4.0 openmpi/2.1.1 amber/18.10-18.11 scipy-stack/2019a | |||
GPU versions: | |||
module load gcc/5.4.0 cuda/9.0.176 openmpi/2.1.1 amber/18 scipy-stack/2019a | |||
or | |||
module load gcc/5.4.0 cuda/9.0.176 openmpi/2.1.1 amber/18.10-18.11 scipy-stack/2019a | |||
==Running Amber 16== <!--T:2--> | ==Running Amber 16== <!--T:2--> | ||