respa cleaning (my bug) and shielding MPI and previous bug cleaning

[unres.git] / source / unres / src_MD-M / energy_p_new-sep_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index e0b1f44..3815c13 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -1455,8 +1455,8 @@ C
       do i=iturn3_start,iturn3_end
         if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
      &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1
-     &  .or. itype(i-1).eq.ntyp1
-     &  .or. itype(i+4).eq.ntyp1
+C     &  .or. itype(i-1).eq.ntyp1
+C     &  .or. itype(i+4).eq.ntyp1
      &   ) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1482,8 +1482,8 @@ C
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
      &    .or. itype(i+3).eq.ntyp1
      &    .or. itype(i+4).eq.ntyp1
-     &    .or. itype(i+5).eq.ntyp1
-     &    .or. itype(i-1).eq.ntyp1
+C     &    .or. itype(i+5).eq.ntyp1
+C     &    .or. itype(i-1).eq.ntyp1
      &    ) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1511,8 +1511,8 @@ 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.ntyp1 .or. itype(i+1).eq.ntyp1
-     &  .or. itype(i+2).eq.ntyp1
-     &  .or. itype(i-1).eq.ntyp1
+C     &  .or. itype(i+2).eq.ntyp1
+C     &  .or. itype(i-1).eq.ntyp1
      &) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1533,8 +1533,8 @@ 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.ntyp1 .or. itype(j+1).eq.ntyp1
-     & .or.itype(j+2).eq.ntyp1
-     & .or.itype(j-1).eq.ntyp1
+C     & .or.itype(j+2).eq.ntyp1
+C     & .or.itype(j-1).eq.ntyp1
      &) cycle
           call eelecij_scale(i,j,ees,evdw1,eel_loc)
         enddo ! j