Mercurial > repos > chemteam > gmx_fep
comparison alchemical_run/gmx_fep.sh @ 1:453311042f29 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
| author | chemteam |
|---|---|
| date | Mon, 18 Nov 2019 09:52:01 -0500 |
| parents | 19d1d4c30402 |
| children | c1bcdba99bb3 |
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| 0:19d1d4c30402 | 1:453311042f29 |
|---|---|
| 10 mkdir traj | 10 mkdir traj |
| 11 | 11 |
| 12 FREE_ENERGY=`pwd` | 12 FREE_ENERGY=`pwd` |
| 13 MDP=$FREE_ENERGY/MDP | 13 MDP=$FREE_ENERGY/MDP |
| 14 | 14 |
| 15 set -e | |
| 15 | 16 |
| 16 for i in `seq 0 $lam` | 17 for i in `seq 0 $lam` |
| 17 do | 18 do |
| 18 cp em_steep.mdp em_steep_$i.mdp | 19 cp em_steep.mdp em_steep_$i.mdp |
| 19 sed -i "s/%L%/$i/" em_steep_$i.mdp | 20 sed -i "s/%L%/$i/" em_steep_$i.mdp |