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pdb_generation_from_different_rst_files_using_cpptraj

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pdb_generation_from_different_rst_files_using_cpptraj [2016/09/06 15:29] (current)
root created
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 +''#​! /​bin/​bash''​\\
  
 +''​rm -f input.in''​\\
 +''​MOL=$1''​\\
 +
 +''​for i in `seq 300 10 500`;​do''​\\
 +''​echo "​trajin $1.md$i.bis.rst.bz2"​ >> input.in''​\\
 +''​done''​\\
 +''​echo "​reference $1.crd"​ >> input.in''​\\
 +''​echo "​center mass :​1-305"​ >> input.in''​\\
 +''​echo "image familiar"​ >> input.in''​\\
 +''​echo "​solvent byres :WAT" >> input.in''​\\
 +''​echo "​closestwaters 30 :​1-305"​ >> input.in''​\\
 +''​echo "​trajout $1.MD.pdb PDB" >> input.in''​\\
 +''​echo "​go"​ >> input.in''​\\
 +
 +''​cpptraj -p $1.top < input.in''​\\
pdb_generation_from_different_rst_files_using_cpptraj.txt ยท Last modified: 2016/09/06 15:29 by root