ctest UNRES_M_ss_static_min

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 47c2937..b3c12bd 100644 (file)
--- 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