#!/bin/sh
echo '**********************************************************************'
echo  'Molecular Dynamics at 300K'
echo  'whole molecule,  no water'
echo  'all stages Heat Equilibrate and Production'
echo  '          SPHERE   '
echo '**********************************************************************'

SL=mtsl

rm final_heat.pdb 
rm final_equilibrate.pdb 

	awk '/CMTS/ && /SG/ {print $8 " " $9 " " $2}' build.crd > label.txt
	labelsegid1=`awk 'NR==1 {print $1}' label.txt`
	labelresid1=`awk 'NR==1 {print $2}' label.txt`
	labelresno1=`awk 'NR==1 {print $3}' label.txt`
	echo label_1 residue ID $labelresid1 "  " segment $labelsegid1 " " ResNO $labelresno1;
	
# for the second spin label to move set the NR=2
	labelsegid2=`awk 'NR==1 {print $1}' label.txt`
	labelresid2=`awk 'NR==1 {print $2}' label.txt`
	labelresno2=`awk 'NR==1 {print $3}' label.txt`
	echo label_2 residue ID $labelresid2 "  " segment $labelsegid2 " " ResNO $labelresno2;

charmm lablname="${SL}" labresid1="$labelresid1" labelsegid1="$labelsegid1" \
               labresid2="$labelresid2" labelsegid2="$labelsegid2" \
               < $SL_MOD/charmm/charmm_md/heat300_2SL_sphere.inp 
while [[ ! -e final_heat.pdb ]] ; do 
              sleep 500
        done

charmm lablname="${SL}" labresid1="$labelresid1" labelsegid1="$labelsegid1" \
               labresid2="$labelresid2" labelsegid2="$labelsegid2" \
               < $SL_MOD/charmm/charmm_md/equil300_2SL_sphere.inp 
while [[ ! -e final_equilibrate.pdb ]] ; do 
              sleep 500
        done

charmm lablname="${SL}" labresid1="$labelresid1" labelsegid1="$labelsegid1" \
               labresid2="$labelresid2" labelsegid2="$labelsegid2"\
               < $SL_MOD/charmm/charmm_md/prod_2SL_sphere.inp 
