43c43
<       double precision orig_e,cur_e
---
>       double precision orig_e,cur_e, old_e
89,91c89,92
< cd      call chainbuild
< cd      call etotal(energy)
< cd      write (iout,*) 'start sc ene',energy(0)
---
>       call chainbuild
>       call etotal(energy)
>       old_e=energy(0)
>       write (iout,*) 'start sc ene',energy(0)
103,113c104,117
< c     Try (one by one) all specified residues, starting from a
< c     random position in sequence
< c     Stop early if the energy has decreased by at least e_drop
<       n_tot=n_end-n_start+1
<       n_first=iran_num(0,n_tot-1)
<       n_steps=0
<       n=0
< crc      do while (n.lt.n_tot .and. orig_e-etot.lt.e_drop)
<       do while (n.lt.n_tot)
<         n_cur=n_start+mod(n_first+n,n_tot)
<         call single_sc_move(n_cur,n_maxtry,e_drop,
---
> c       Try (one by one) all specified residues, starting from a
> c       random position in sequence
> c       Stop early if the energy has decreased by at least e_drop
> CIK   Do this multiple times, starting from different random positions
> CIK      until the energy drop wrt the previous step is < 0.5 kcal/mol
>       do
>         n_tot=n_end-n_start+1
>         n_first=iran_num(0,n_tot-1)
>         n_steps=0
>         n=0
> crc        do while (n.lt.n_tot .and. orig_e-etot.lt.e_drop)
>         do while (n.lt.n_tot)
>           n_cur=n_start+mod(n_first+n,n_tot)
>           call single_sc_move(n_cur,n_maxtry,e_drop,
115,134c119,148
< c     If a lower energy was found, update the current structure...
< crc        if (etot.lt.cur_e) then
< crc          cur_e=etot
< crc          do i=2,nres-1
< crc            cur_alph(i)=alph(i)
< crc            cur_omeg(i)=omeg(i)
< crc          enddo
< crc        else
< c     ...else revert to the previous one
< crc          etot=cur_e
< crc          do i=2,nres-1
< crc            alph(i)=cur_alph(i)
< crc            omeg(i)=cur_omeg(i)
< crc          enddo
< crc        endif
<         n=n+1
< cd
< cd      call chainbuild
< cd      call etotal(energy)
< cd      print *,'running',n,energy(0)
---
> c       If a lower energy was found, update the current structure...
> crc          if (etot.lt.cur_e) then
> crc            cur_e=etot
> crc            do i=2,nres-1
> crc              cur_alph(i)=alph(i)
> crc              cur_omeg(i)=omeg(i)
> crc            enddo
> crc          else
> c       ...else revert to the previous one
> crc            etot=cur_e
> crc            do i=2,nres-1
> crc              alph(i)=cur_alph(i)
> crc              omeg(i)=cur_omeg(i)
> crc            enddo
> crc          endif
>           n=n+1
> cd  
> cd        call chainbuild
> cd        call etotal(energy)
> cd        print *,'running',n,energy(0)
>         enddo
> cik
>         call chainbuild
>         call etotal(energy)
>         write (iout,*) 'running   sc ene',j,energy(0)
>         if (old_e-energy(0).lt.5.0D-1) then
>           goto 10
>         else
>           old_e=energy(0)
>         endif
137,139c151,153
< cd      call chainbuild
< cd      call etotal(energy)
< cd      write (iout,*) 'end   sc ene',energy(0)
---
>    10 call chainbuild
>       call etotal(energy)
>       write (iout,*) 'end   sc ene',energy(0)
254a269,271
> cik   n_maxtry is used not as max total tries  but as max consecuitive
> cik   tries not producing a lower energy; an indication of convergence
> 
275,277c292,294
< cv        write(*,'(2i3,2f12.5,2i3)') 
< cv     &       res_pick,nres_moved,orig_e,e_sc-cur_e,
< cv     &       iretcode,loc_nfun
---
> cik     write(*,'(2i3,3f12.5,2i3)') 
> cik  &       res_pick,nres_moved,orig_e,e_sc,cur_e,
> cik  &       iretcode,loc_nfun
316a334,335
> cik   reset n_try on success to lower energy:
>           n_try=0
325a345,346
> cik   increment n_try on failure to lower energy:
>           n_try=n_try+1
327c348
<         n_try=n_try+1
---
> cik     n_try=n_try+1