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 #!/bin/csh  # need data.template, qsub.template and input.*.crd in the top level directory (from which this script is run)  # as well as all the other necessary files fo..."

2019-05-13T12:19:22Z

Created page with "<pre> #!/bin/csh # need data.template, qsub.template and input.*.crd in the top level directory (from which this script is run) # as well as all the other necessary files fo..."

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<pre>
#!/bin/csh

# need data.template, qsub.template and input.*.crd in the top level directory (from which this script is run)
# as well as all the other necessary files for the particular type of run (see the cp's below).

foreach temp ( 1.5 2.0 )
foreach stepsize ( 15 30 )

set inputseed = 1
while ($inputseed < 3) # number of independent starting configurations, in files input.*.crd

if (-d $temp'_'$stepsize'_'$inputseed) then
# directory already exists
echo skipping $temp'_'$stepsize'_'$inputseed
else
mkdir $temp'_'$stepsize'_'$inputseed
cp input.$inputseed.crd $temp'_'$stepsize'_'$inputseed/input.crd
echo TEMPERATURE $temp > $temp'_'$stepsize'_'$inputseed/data
echo STEP $stepsize 0.0 >> $temp'_'$stepsize'_'$inputseed/data
cat data.template >> $temp'_'$stepsize'_'$inputseed/data

#cp coordsinirigid $temp'_'$stepsize'_'$inputseed/
#cp rbodyconfig $temp'_'$stepsize'_'$inputseed/
cp 1le0_extended.pdb $temp'_'$stepsize'_'$inputseed/
cp chemshifts.dat $temp'_'$stepsize'_'$inputseed/
echo '#PBS -N trpzip.'$temp'_'$stepsize'_'$inputseed > $temp'_'$stepsize'_'$inputseed/qsub.camshift
cat qsub.template >> $temp'_'$stepsize'_'$inputseed/qsub.camshift

cd $temp'_'$stepsize'_'$inputseed

echo submitting $temp'_'$stepsize'_'$inputseed
qsub qsub.camshift

cd ..
sleep 1 # to avoid hammering the queueing system
endif

@ inputseed = $inputseed + 1
end
end
end

</pre>

Parameter-scanning script - Revision history

Adk44: Created page with "
#!/bin/csh # need data.template, qsub.template and input.*.crd in the top level directory (from which this script is run) # as well as all the other necessary files fo..."