file datadir /home/victor/plop/data
file log dyn.log

energy params solvent vdgbnp
energy params ionic 0.25

load pdb ini2.pdb ions yes waters yes het yes 

constraint atom A:201:CA__ atom A:49:_OD2 200 2.55 &
atom A:201:CA__ atom A:28:_O__ 200 2.5 &
atom A:201:CA__ atom A:30:_O__ 200 2.5 &
atom A:201:CA__ atom A:32:_O__ 200 2.5 &
atom A:201:CA__ atom A:49:_OD1 200 2.55 &

load native  native.pdb het yes

pele &
   het A:141 &
   pdbmodel yes &
   init_min no &
   steered 1 &
   waitfor 2 &
task &
   show adist A:2:_CA_ A:30:_CA_ &
   show bind_ene 1 &
   show point 1 16.63  15.47 0.29 &
   if random 1 gt 0.6 then rot_r 0.50 else rot_r 0.1 endif &
   if random 2 gt 0.66 then tra_r 5.0 else tra_r 1.0 endif &
   show rmsd_lig 1 heavy 0 &
   exit steps gt 4000 &
end_task &
   tries 20 &
   anmfreq 1 &
   spfreq 1 &
   mifreq 1 &
   wrfreq 1 &
   temp 2000 &
   spradius 5 &
   side &
    randomize no &
    verbose no &
    failsafe no &
   sideend &
   path traj_ &
   mirad 100 &
  min &
   rmsg 0.02 &
   nbup yes &
   alphaup yes &
  minimend &
   caconst 0.2 &
   rem_bulk_mov 3 &
   anm_eig_freq 100000 &
   anm_altm_freq 5 &
   anm_altm_type 3 &
   lanmanm neig 6 &
   lanmanm move_ca  1.2 &
   lanmanm mix_modes 0.6  &
   lanmmin &
      mxitn 100 &
      iter 1 &
      rmsg 0.02 &
      nbup yes &
      alphaup no &
   minimend