From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 26 Jun 2016 13:25:10 +0000 (+0200)
Subject: wham also in single chain ignores conf. energies>10E6
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=8a0bca17ae73815b5558847934d6fe81044148ba;p=unres.git

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
--- 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:"