wham is prining energies; all "good" changes seems to be revoked improve in rmsd...

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 64288d6..4a47935 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3463,7 +3463,7 @@ c        end if
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (i.le.1) cycle
+        if (i.lt.1) cycle
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
 C changes suggested by Ana to avoid out of bounds
 c     & .or.((i+5).gt.nres)
@@ -3593,7 +3593,7 @@ C I TU KURWA
         do j=ielstart(i),ielend(i)
 C          do j=16,17
 C          write (iout,*) i,j
-         if (j.le.1) cycle
+C         if (j.le.1) cycle
           if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
 C changes suggested by Ana to avoid out of bounds
 c     & .or.((j+2).gt.nres)
@@ -3661,6 +3661,7 @@ C 13-go grudnia roku pamietnego...
       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
      &                   0.0d0,1.0d0,0.0d0,
      &                   0.0d0,0.0d0,1.0d0/
+       integer xshift,yshift,zshift
 c          time00=MPI_Wtime()
 cd      write (iout,*) "eelecij",i,j
 c          ind=ind+1
@@ -3800,6 +3801,7 @@ cd     &      xmedi,ymedi,zmedi,xj,yj,zj
               write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
      &'evdw1',i,j,evdwij
      &,iteli,itelj,aaa,evdw1
+              write (iout,*) sss
               write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij,
      &fac_shield(i),fac_shield(j)
           endif