Molecular Dynamics Simulations Gaucher Disease Scripts

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Wildtype

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A/long/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A/long/
#SBATCH -J 2nt0_A 
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=16
#SBATCH --mail-type=end
#SBATCH --mail-user=angermue@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
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/long -threads 16 -v

W209R

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R/long/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_W209R/long/
#SBATCH -J 2nt0_A_W209R
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=angermue@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
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/long -threads 32

L470P

#!/bin/bash
#SBATCH -o /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/long/out
#SBATCH -D /home/hpc/pr58ni/di34fon/mp/tasks/task08/2nt0_A_L470P/long/
#SBATCH -J 2nt0_A_L470P 
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=angermue@in.tum.de
#SBATCH --export=NONE
#SBATCH --time=32:00:00
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/long -threads 32
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