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pdb_generation_from_different_rst_files_using_cpptraj

#! /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 · Last modified: 2016/09/06 15:29 by root