24 lines
466 B
Bash
Executable File
24 lines
466 B
Bash
Executable File
#!/bin/bash
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lambda1=$1
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lambda2=$2
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FOLDER="./tmp/simulations/sim_${lambda1}_${lambda2}"
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if [ -f $FOLDER/topol.gro ]; then
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echo "$FOLDER exists"
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exit 0
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fi
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mkdir -p $FOLDER
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cp data/plumed.dat $FOLDER
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cp data/topol.tpr $FOLDER
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sed -i -e "s/LAMBDA1/${lambda1}/g" $FOLDER/plumed.dat
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sed -i -e "s/LAMBDA2/${lambda2}/g" $FOLDER/plumed.dat
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cd $FOLDER
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source /usr/local/gromacs/bin/GMXRC
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gmx --quiet mdrun -deffnm topol -plumed plumed.dat -nsteps 250000 2>&1
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cd ../..
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