wham also in single chain ignores conf. energies>10E6

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 615fe96..397e0f3 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -183,7 +183,7 @@ c     &    (c(j,ires+nres),j=1,3)
 c      enddo
         call intout
 #endif
-        if (energia(0).ge.1.0d20) then
+        if (energia(0).ge.1.0d6) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
           write (iout,*) "The Cartesian geometry is:"