unres src_MD-M now HOMOL energy

[unres.git] / ctest / prota_unres_energy_check.sh

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 4316c07..1a8d602 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -223,8 +223,8 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
  
- ene_ref=3132.980
- hene_ref=1878.060
+ ene_ref=3127.901
+ hene_ref=1872.981
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}
  if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
@@ -266,8 +266,8 @@ elif [ "$1" == "remd_dfa" ]; then
  grep ACC remd_dfa.out_GB000 |tail -7
  exchange=`grep ACC remd_dfa.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
  echo "average exchange = ${exchange}"
- if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
-    echo 'ERROR average exchange smaller than 0.1'
+ if [ `echo "a=${exchange};a<0.05"|bc -l` != "0" ]; then
+    echo 'ERROR average exchange smaller than 0.05'
     exit 1
  else
     exit 0