first and last GLY in seq gives correct energy in unres and wham

[unres.git] / source / cluster / wham / src / dfa.F

diff --git a/source/cluster/wham/src/dfa.F b/source/cluster/wham/src/dfa.F
index 576910c..922f933 100644 (file)
--- a/source/cluster/wham/src/dfa.F
+++ b/source/cluster/wham/src/dfa.F
@@ -1,3 +1,14 @@
+      block data dfadata
+      include 'DIMENSIONS'
+      include 'COMMON.INTERACT'
+      include 'COMMON.DFA'
+      DATA CK/1.0D0,1.58740105197D0,2.08008382305D0,2.51984209979D0/
+      DATA SCK/1.0D0,1.25992104989D0,1.44224957031D0,1.58740105197D0/
+      DATA S1/3.75D0,5.75D0,7.75D0,9.75D0/
+      DATA S2/4.25D0,6.25D0,8.25D0,10.25D0/
+      end
+c------------------------------------------------------------------------
+
       subroutine init_dfa_vars
 
       include 'DIMENSIONS'