zmienionwe zostaly i zostal chyba tylko int to cart deriv

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 23449da..f53a75f 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5867,7 +5867,7 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start,iphi_end
+      do i=iphi_start-1,iphi_end+1
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -5889,6 +5889,8 @@ c   3 = SC...Ca...Ca...SC
      &      (itype(i-1).eq.10))
      &    .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
      &    .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle  
+        if ((intertyp.eq.2).and.(i.eq.iphi_start-1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.iphi_end+1)) cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
           v2ij=v2sccor(j,intertyp,isccori,isccori1)