debug in respa

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
-      call ebend(ebe)
+      call ebend(ebe,ethetacnstr)
 C
 C Calculate the SC local energy.
 C
@@ -463,6 +463,7 @@ C
       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.)

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index bdc3269..15f1e19 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -630,12 +630,13 @@ c     &  " ivec_start",ivec_start," ivec_end",ivec_end
         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
       endif
       if (ntheta_constr.eq.0) then
-        idihconstr_start=1
-        idihconstr_end=0
+        ithetaconstr_start=1
+        ithetaconstr_end=0
       else
         call int_bounds
      &  (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
       endif
+C        print *,ntheta_constr,ithetaconstr_start,ithetaconstr_end
 c      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 c      nlen=nres-nnt+1
       nsumgrad=(nres-nnt)*(nres-nnt+1)/2