X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=1bc9be68011e36143f3a1d5325a28b8b450d66d8;hb=051a175eddf6c72096f0d0c088a66cb5d278dc88;hp=25570519b1f550361e361855bb6ad5b5f2450a53;hpb=708cb81587ddae45e2cb1c6ae33284261697c6cb;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 2557051..1bc9be6 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -134,7 +134,7 @@ C
 cmc
 cmc Sep-06: egb takes care of dynamic ss bonds too
 cmc
-      if (dyn_ss) call dyn_set_nss
+c      if (dyn_ss) call dyn_set_nss
 
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
@@ -331,6 +331,7 @@ C
       energia(23)=evdw_m
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
+      if (dyn_ss) call dyn_set_nss
 c      print *," Processor",myrank," left SUM_ENERGY"
 #ifdef TIMING
 #ifdef MPI
@@ -4927,9 +4928,11 @@ C
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
-     &   i,theta(i)*rad2deg,phii*rad2deg,
+c        lprn1=.true.
+        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
+     &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
@@ -5954,6 +5957,7 @@ 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)