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)
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