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AMBER: usage
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pojeda committed Sep 10, 2024
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## AMBER

Amber (Assisted Model Building with Energy Refinement) is a suite of tools for running Molecular Dynamics
and analyzing the dynamical trajectories.
Amber (Assisted Model Building with Energy Refinement) is a suite of tools for running Molecular Dynamics
and analyzing the dynamical trajectories.

### How to find AMBER

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??? Note "Exercise 1: Running a MPI PMEMD job"

The input files for the exercises are located in the folder [exercises/AMBER](https://github.com/hpc2n/intro-course/tree/master/exercises/AMBER){:target="_blank"}. Thus, if you clone this repository you will
find the files in this folder.
Run the script [job-mpi-pmemd.sh](https://raw.githubusercontent.com/hpc2n/intro-course/master/exercises/AMBER/job-mpi-pmemd.sh){:target="_blank"} as it is and look at the performance of the simulation (average number of nanoseconds per day) which is written at the bottom of the output file **03_Prod.mdout**.

Job submission command: *sbatch job-mpi-pmemd.sh* (fix your project ID)
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