Mercurial > repos > chemteam > gmx_fep

comparison alchemical_run/gmx_fep.sh @ 1:453311042f29 draft

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"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
comparison
equal deleted inserted replaced
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