X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=c0ceab630b9a5284729a83006e07e8794b8f8c0b;hb=f434c5bec745d3a333f5d5c85aa1368228f76077;hp=e0c61d8d387cafe41da193101a3638c8d050abc2;hpb=2d66111aef48a7db8a87b9f9b3882d640ea53435;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index e0c61d8..c0ceab6 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5972,6 +5972,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)
@@ -5990,14 +5991,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle  
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle  
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)