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9 lines
292 B
9 lines
292 B
2 years ago
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#!/bin/bash
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#SBATCH --nodes=1
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#SBATCH --ntasks=1
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#SBATCH --cpus-per-task=1
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#SBATCH --time=168:0:0
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export OMP_NUM_THREADS=1
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cd $PWD
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$GROMACS_COMMAND -mt urea -mp water -ct 0 -ft 30.0 -fp 70.0 -buffer 0.0 -cat none -gen false -Nump 100 -prod nve -nprod 10000 -nequil 100000 -dt 1.0 -ctype bcc
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