ctest ref ene min

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 97f6949..efe6d4c 100644 (file)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_INT" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="-70.33"                 # expected total energy
+ expectenergy="-47.58411"                      # expected total energy
  cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="-6.55"                  # expected total energy
+ expectenergy="-9.4385"                        # expected total energy
 #
 # something wrong with REGULAR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large