Hi everyone I am trying to run the equlibration in REMD by using setup_equilibrate_input.x<
http://ambermd.org/tutorials/advanced/tutorial7/files/setup_equilibrate_input.x>
#!/bin/bash -f
if [ -f groupfile ];
then
rm groupfile
fi
nrep=`wc temperatures.dat | awk '{print $1}'`
echo $nrep
count=0
for TEMP in `cat temperatures.dat`
do
let COUNT+=1
REP=`printf "%03d" $COUNT`
echo "TEMPERATURE: $TEMP K ==> FILE: equilibrate.mdin.$REP"
sed "s/XXXXX/$TEMP/g" equilibrate.mdin > temp
sed "s/RANDOM_NUMBER/$RANDOM/g" temp > equilibrate.mdin.$REP
echo "-O -rem 0 -i equilibrate.mdin.$REP -o equilibrate.mdout.$REP -c min.rst -r equilibrate.rst.$REP -x equilibrate.mdcrd.$REP -inf equilibrate.mdinfo.$REP -p ala10.prmtop" >> equilibrate.groupfile
rm -f temp
done
echo "#" >> groupfile
echo "N REPLICAS = $nrep"
echo " Done."
But every time I am getting this error
./setup_equilibrate_input.x: line 1: f: command not found
./setup_equilibrate_input.x: line 2: syntax error near unexpected token `then'
./setup_equilibrate_input.x: line 2: `then'
kindly suggest me where is the mistake
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Received on Thu Jan 19 2017 - 12:00:02 PST
