X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=5ae5a4334d05b0046be933b8acb28f2b1759c0c6;hp=a647966d6987da5438b94b902c8115138b659210;hb=83bfd1e75fe4d7f79f4ec4b52f17743cb16a1fb2;hpb=d6fb9a0cb408f60f9830d9496f48014aab90b716

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index a647966..5ae5a43 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4775,9 +4775,11 @@ C
      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
      & sinph1ph2(maxdouble,maxdouble)
-      logical lprn /.false./, lprn1 /.false./
+      logical lprn /.false./, lprn1 /.true./
       etheta=0.0D0
       do i=ithet_start,ithet_end
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
@@ -5968,7 +5970,8 @@ cc Omicron is flat angle depending on the value of first digit
 c(see comment below)
 
         
-        do intertyp=1,3 !intertyp
+c        do intertyp=1,3 !intertyp
+        do intertyp=2,2 !intertyp
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -6005,7 +6008,8 @@ c     &gloc_sc(intertyp,i-3,icg)
        enddo !intertyp
       enddo
 c        do i=1,nres
-c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
+c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc_sc(2,i,icg),
+c     &   gloc_sc(3,i,icg)
 c        enddo
       return
       end