Molecular Dynamics Simulations Gaucher Disease Scripts

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Revision as of 17:42, 27 June 2012 by Angermue (talk | contribs) (Created page with "== Wildtype == <pre> #!/bin/bash #SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/out #!/bin/bash #SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R…")
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Wildtype

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/out
#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R/out
#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A/
#SBATCH -J 2nt0_A 
#SBATCH --partition=mpp1_inter
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=offman@lrz.de
#SBATCH --export=NONE
#SBATCH --time=02:00:00
source /etc/profile.d/modules.sh
module load gromacs
ROOT=/home/hpc/pr58ni/di34fon/mp/tasks/task08
export PATH="$ROOT/ag:$PATH"
AGroS 2nt0_A.pdb -dir $ROOT/2nt0_A -threads 32

W209R

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R/
#SBATCH -J 2nt0_A_W209R
#SBATCH --partition=mpp1_inter
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=offman@lrz.de
#SBATCH --export=NONE
#SBATCH --time=02:00:00
source /etc/profile.d/modules.sh
module load gromacs
ROOT=/home/hpc/pr58ni/di34fon/mp/tasks/task08
export PATH="$ROOT/ag:$PATH"
AGroS 2nt0_A_W209R.pdb -dir $ROOT/2nt0_A_W209R -threads 32

L470P

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/
#SBATCH -J 2nt0_A_L470P 
#SBATCH --partition=mpp1_inter
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=offman@lrz.de
#SBATCH --export=NONE
#SBATCH --time=02:00:00
source /etc/profile.d/modules.sh
module load gromacs
ROOT=/home/hpc/pr58ni/di34fon/mp/tasks/task08
export PATH="$ROOT/ag:$PATH"
AGroS 2nt0_A_L470P.pdb -dir $ROOT/2nt0_A_L470P -threads 32
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