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- #!/usr/bin/env bash
- out_dir="$(basename ${0})"
- out_dir="${out_dir%%.*}"
- # create array of system names
- ARR1=()
- for i in 1-concat/individual/*/*/ ; do
- ARR1+=($(basename ${i}))
- done
- # make directory and create ndx files
- mkdir -p "${out_dir}"
- while read system; do
- ARR2=("${out_dir}/individual/*/${system}/${system}-*.pdb")
- ARR3=("${out_dir}/individual/*/${system}/${system}.ndx")
- gmx make_ndx -f ${ARR2[1]} -n ${ARR3[1]} -o "${out_dir}/${system}.ndx"
- done < <(echo ${ARR1[@]} | tr " " "\n" | sort -u)
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