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- #!/bin/bash
- for((i = 1; i <= 10; i++))
- do
- gmx grompp -f transitionA.mdp -c frameA$i.gro -p newtop.top -maxwarn 1 -o transitionA$i.tpr
- gmx grompp -f transitionB.mdp -c frameB$i.gro -p newtop.top -maxwarn 1 -o transitionB$i.tpr
- gmx mdrun -v -s transitionA$i.tpr -dhdl dhdlA$i.xvg -ntomp 4 -ntmpi 1
- gmx mdrun -v -s transitionB$i.tpr -dhdl dhdlB$i.xvg -ntomp 4 -ntmpi 1
- done
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