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ctest dock wham ref value
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_split-sep.F
diff --git
a/source/unres/src_MD-M/energy_split-sep.F
b/source/unres/src_MD-M/energy_split-sep.F
index
24ab8dd
..
dd72ab7
100644
(file)
--- a/
source/unres/src_MD-M/energy_split-sep.F
+++ b/
source/unres/src_MD-M/energy_split-sep.F
@@
-414,7
+414,7
@@
C from other distance constraints.
C
C Calculate the virtual-bond-angle energy.
C
C
C Calculate the virtual-bond-angle energy.
C
- call ebend(ebe)
+ call ebend(ebe,ethetacnstr)
C
C Calculate the SC local energy.
C
C
C Calculate the SC local energy.
C
@@
-463,6
+463,7
@@
C
energia(17)=estr
energia(19)=edihcnstr
energia(21)=esccor
energia(17)=estr
energia(19)=edihcnstr
energia(21)=esccor
+ energia(24)=ethetacnstr
c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
call flush(iout)
call sum_energy(energia,.true.)
c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
call flush(iout)
call sum_energy(energia,.true.)