Hi,
Your script is mostly correct. But you should not use PERL synatx in CSH
script. I suggest you use the following statement to replace your PERL
synatx.
====== Your PERL syntax ===
$filename=<STDIN>
chop($filename);
===========================
====== The corresponding CSH syntax =====
set filename = $<
=========================================
Good luck!
Reards!
Liu
On Mon, 13 Feb 2006 21:35:35 -0500, A D <nkomli.gmail.com> wrote:
> I've played around with a script in the ross walker tutorial to see
> whether it would be possible to run my own simulation. Basically you'd
> input a filename. The files necessary for a heating would be run and
> used to generate rst files for the eq phase of the simulation which
> would run in a loop five times . Since I don't have good exp making
> scripts I'd like to present what I have so far here to see whether
> there are any mistakes.. I tried to refrain from changing the original
> script as much as possible. I'm not sure whether the filenames I'm
> using would work.
>
>
>
> #!/bin/csh
> set AMBERHOME="/usr/local/AMBER8"
> set MDSTARTJOB=2
> set MDENDJOB=6
> set MDCURRENTJOB=$MDSTARTJOB
> set MDINPUT=1
>
> echo -n "enter filename"
> $filename=<STDIN>
> chop($filename);
>
> echo -n "Starting Script at: "
> date
> echo ""
>
>
> echo -n "Warming started at: "
> date
> $AMBERHOME/exe/sander -O -i hot.in \
> -o hot$filename.out \
> -p $filename.prmtop \
> -c $filename.rst \
> -r $filename$MDINPUT.rst \
> -x hot$filename.mdcrd
>
> echo -n "Job hot$filename finished at: "
> date
>
>
>
> while ( $MDCURRENTJOB <= $MDENDJOB )
> echo -n "Job $MDCURRENTJOB started at: "
> date
> . MDINPUT = $MDCURRENTJOB - 1
> $AMBERHOME/exe/sander -O -i mdp53.in \
> -o $filename$MDCURRENTJOB.out \
> -p $filename.prmtop \
> -c $filename$MDINPUT.rst \
> -r $filename$MDCURRENTJOB.rst \
> -x $filename$MDCURRENTJOB.mdcrd
> gzip -9 -v $filename$MDCURRENTJOB.mdcrd
> echo -n "Job $MDCURRENTJOB finished at: "
> date
> . MDCURRENTJOB = $MDCURRENTJOB + 1
> end
> echo "ALL DONE"
> -----------------------------------------------------------------------
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--
JunJun Liu
College of Chemistry
Central China Normal University
WuHan 430079
P.R. China
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Received on Sun Feb 19 2006 - 06:10:14 PST
