
if test -f "../modar" ; then
  ln -sf ../modar modar
fi
if test -f "../../modar" ; then
  ln -sf ../../modar modar 
fi

./modar -nobak step1_build_solute.inp    pdb=1VII.pdb
./modar -nobak step2_gen_solvent_box.inp type=cubic a=60
./modar -nobak step3_add_ions.inp        method=hybrid ionc=0.10
./modar -nobak step4_merge_all.inp
./modar -nobak step5_do_minimization.inp nstep1=200 nstep2=200 nstep3=200 nstep4=200
./modar -nobak step6_heatup.inp          nstep=2500 ttar=300 tinit=50 rand=false
./modar -nobak step7_equil_nvt.inp       nstep=2500
./modar -nobak step8_equil_npt.inp       nstep=2500
./modar -nobak step9_equil_npt_more.inp  nstep=5000   #please set nstep to 500000 for practise
./modar -nobak step10_heat_to500k.inp    
./modar -nobak step11_unfolding.inp      nstep=5000   #please set nstep to 500000 for practise
