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cluster wham readpdb & ctest ref val
[unres.git]
/
ctest
/
newcorr
/
prota_unres_energy_check_mult.sh
diff --git
a/ctest/newcorr/prota_unres_energy_check_mult.sh
b/ctest/newcorr/prota_unres_energy_check_mult.sh
index
3dd5219
..
83b3c32
100755
(executable)
--- a/
ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/
ctest/newcorr/prota_unres_energy_check_mult.sh
@@
-57,7
+57,7
@@
elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="188.051"
+ refe="181.172"
stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
array=(${stat// / })
echo 'average total energy ' ${array[0]}