call init_task
if (me.eq.king)
- & write(iout,*)'### LAST MODIFIED 4/25/08 7:29PM by adam'
+ & write(iout,*)'### LAST MODIFIED 11/22/15 10:36PM by czarek'
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
return
end
call enerprint(energy(0))
call intout
call briefout(0,etot)
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
c do j=1,3
c dc(j,0)=ran_number(-0.2d0,0.2d0)
c enddo
+ if (constr_homology.eq.0) then
usampl=.true.
totT=1.d0
eq_time=0.0d0
call read_fragments
+ endif
call chainbuild_cart
call cartprint
call intout