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example

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Daniel Bauer
2018-06-17 22:39:35 +02:00
parent f905853d29
commit 510cc6f04b
4 changed files with 54 additions and 38 deletions
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examples/data/sim.sh
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@@ -18,6 +18,6 @@ sed -i -e "s/LAMBDA2/${lambda2}/g" $FOLDER/plumed.dat
cd $FOLDER
source /usr/local/gromacs/bin/GMXRC
gmx --quiet mdrun -deffnm topol -plumed plumed.dat -nsteps 100000 2>&1
gmx --quiet mdrun -deffnm topol -plumed plumed.dat -nsteps 250000 2>&1
cd ../..