working energy for shield and lipid wrong gradient

[unres4.git] / source / unres / control.F90

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index 8d22bf0..6a8befd 100644 (file)
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -229,6 +229,7 @@
       iweight=31
       izsc=32
 #endif
+      iliptranpar=60
 #if defined(WHAM_RUN) || defined(CLUSTER)
 !
 ! setting the mpi variables for WHAM
@@ -795,6 +796,9 @@
 !     &  " ivec_start",ivec_start," ivec_end",ivec_end
       iset_start=loc_start+2
       iset_end=loc_end+2
+      call int_bounds(nres,ilip_start,ilip_end)
+      ilip_start=ilip_start
+      ilip_end=ilip_end
       if (ndih_constr.eq.0) then
         idihconstr_start=1
         idihconstr_end=0
@@ -1320,6 +1324,8 @@
       iset_end=nres+1
       iint_start=2
       iint_end=nres-1
+      ilip_start=1
+      ilip_end=nres
 #endif
 !el       common /przechowalnia/
 !      deallocate(iturn3_start_all)