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=945c3636961f26c84e1e1a699eae6a24a8f12b83;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=3ef05a49c25370b0dbf839562dfe47275a1bef80;hpb=890cd4ffc8cc239da40ddf432851bf8fd27df279;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 3ef05a4..945c363 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -3023,9 +3023,9 @@ C
 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
 C
       do i=iturn3_start,iturn3_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
-     &  cycle
+C        if (itype(i).eq.21 .or. itype(i+1).eq.21
+C     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
+C     &  cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -3041,10 +3041,10 @@ C
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
-     &  .or. itype(i+5).eq.21)
-     & cycle
+C        if (itype(i).eq.21 .or. itype(i+1).eq.21
+C     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
+C     &  .or. itype(i+5).eq.21)
+C     & cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -3063,8 +3063,8 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       do i=iatel_s,iatel_e
-          if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &.or.itype(i+2)) cycle
+C          if (itype(i).eq.21 .or. itype(i+1).eq.21
+C     &.or.itype(i+2)) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -3077,8 +3077,8 @@ c
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21
-     &.or.itype(j+2)) cycle
+C          if (itype(j).eq.21 .or. itype(j+1).eq.21
+C     &.or.itype(j+2)) cycle
           call eelecij(i,j,ees,evdw1,eel_loc)
         enddo ! j
         num_cont_hb(i)=num_conti