likely that you're still using csh (check previous emails)
so try
sh setup_equilibrate_input.x
<
http://ambermd.org/tutorials/advanced/tutorial7/files/setup_equilibrate_input.x>
Hai
On Thu, Jan 19, 2017 at 2:40 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
> 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 - 14:30:03 PST
