file datadir /data2/bsc72/pelejobs/data
file log dyn.log

energy params solvent vdgbnp
energy params ionic 0.1

load pdb initial.pdb ions no waters no het yes

pele &
   het L:1 &
   pdbmodel yes &
   top_side 10 &
   init_min no &
task &
   show bind_ene 1 &
   show rmsd_lig 1 heavy 0 &
   spawn point 1 -20.0  57.9  50.0 gt 4.0 &
   if random 1 gt 0.50 then rot_r 0.25 tries 10 else rot_r 0.05 tries 5 endif &
   exit point 1 -20.0  57.9  50.0 gt 15 &
end_task &
   tra_r 0.8 &
   anmfreq 1 &
   spfreq 1 &
   mifreq 1 &
   wrfreq 1 &
   temp 2000 &
   spradius 4 &
   side &
    randomize no &
    verbose no &
    failsafe no &
   sideend &
   path traj_ &
   minadd beg end &
  min &
   rmsg 0.02 &
   nbup yes &
   alphaup yes &
  minimend &
   caconst 0.5 &
   rem_bulk_mov 3 &
   anm_eig_freq 100000 &
   anm_altm_freq 6 &
   anm_altm_type 3 &
   lanmanm move_ca 1.0 &
   lanmanm neig 6 &
   lanmanm mix_modes 0.6  &
   lanmmin &
      mxitn 100 &
      iter 1 &
      rmsg 0.02 &
      nbup yes &
      alphaup no &
   minimend