X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check_mult.sh;h=b3c12bd019212bd1acc34e603b1bfdb10a1bfdd1;hb=904e466717ae81b1dc3f1cdecfe9d7587f86575a;hp=47c29375820363861ea2ccb1fca2ba8a35640520;hpb=982a9de4668c49aca6c4d656f8934c82f2891c6d;p=unres.git

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 47c2937..b3c12bd 100644
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -188,10 +188,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="20.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="141.9976"		# - expected total energy
+ expectenergy="148.5862"		# - expected total energy
  cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
- refe="134.706"
+ refe="127.044"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  echo "initial energy=${startene} reference=${refe}"
  if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then