zmiany przywracajace TURN dla dummy i rozszerzajace SCCORR

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 (file)
--- 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

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 565ccaf..a7ee3b7 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -565,9 +565,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
-      call int_bounds(nres-3,itau_start,itau_end) 
-      itau_start=itau_start+3
-      itau_end=itau_end+3
+      call int_bounds(nres-2,itau_start,itau_end) 
+      itau_start=itau_start+2
+      itau_end=itau_end+2
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1094,7 +1094,7 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
-      itau_start=4
+      itau_start=3
       itau_end=nres
       ibond_start=2
       ibond_end=nres-1