Scripts for the final production runs

run_production.sh

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fod/mapra/agrosRuns/WT/FINAL/WT.out
#SBATCH -D /home/hpc/pr58ni/di34fod/mapra/agrosRuns/WT/FINAL/
#SBATCH -J 2gjxWT_MD_FIN
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=reeb@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
source /etc/profile.d/modules.sh
module load gromacs
export PATH="$HOME/mapra/AGroS:$PATH"
AGroS 2gjxWT.pdb -dir /home/hpc/pr58ni/di34fod/mapra/agrosRuns/WT/FINAL/ -threads 32 -v

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fod/mapra/agrosRuns/R178H/FINAL/R178H.out
#SBATCH -D /home/hpc/pr58ni/di34fod/mapra/agrosRuns/R178H/FINAL/
#SBATCH -J 2gjxR178H_MD_FIN
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=12
#SBATCH --mail-type=end
#SBATCH --mail-user=reeb@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
source /etc/profile.d/modules.sh
module load gromacs
export PATH="$HOME/mapra/AGroS:$PATH"
AGroS 2gjx178H.pdb -dir /home/hpc/pr58ni/di34fod/mapra/agrosRuns/R178H/FINAL/ -threads 12 -v

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/FINAL/P182L.out
#SBATCH -D /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/FINAL/
#SBATCH -J 2gjxP182L_MD_FIN
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=reeb@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
source /etc/profile.d/modules.sh
module load gromacs
export PATH="$HOME/mapra/AGroS:$PATH"
AGroS 2gjx182L.pdb -dir /home/hpc/pr58ni/di34fod/mapra/agrosRuns/P182L/FINAL/ -threads 32 -v