#!/bin/sh
# MMCM - Metropolis Monte-Carlo script for rotamer searches

echo '**********************************************************************'
echo  'build.crd in the same directory'
echo '**********************************************************************'

# seed for ranmdom number generator
sed=928338
# spin label name
SL=mtsl
# name of the cysteine-spin label adduct
probe=CMTS


# using awk program find the label residue number, residue ID and segment ID
	awk '/CMTS/ && /SG/ {print $8 " " $9 " " $2}' build.crd > label.txt
	labelsegid=`awk 'NR==1 {print $1}' label.txt`
	labelresid=`awk 'NR==1 {print $2}' label.txt`
	labelresno=`awk 'NR==1 {print $3}' label.txt`
# alternatively can define the segid, resdi and resno directly
# labelsegid=1
# labelresno=3
# labelresid=3
	echo label residue ID $labelresid "  " segment $labelsegid " " ResNO $labelresno;
	

  rm -r frames
  mkdir frames
  chmod u+xrw frames
charmm seed=${sed} probe="${probe}" spinlabel="${SL}" \
	labelsegid="$labelsegid" labresid="$labelresid" labresno="$labelresno" \
	< $SL_MOD/charmm/charmm_inp/mmcm.inp \
        > out
#	> /dev/null &
