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

./modar -nobak step1_build_pair.inp mol1=bmi.pdb mol2=pf6.pdb dis=6.0 nstep=500
./modar -nobak step2_genbox.inp     msf=step1_pair.msf density=1.08 a=30
./modar -nobak step3_melt.inp       nstep=5000    #please set nstep to 500000 for practice
./modar -nobak step4_equil_nvt.inp  nstep=10000   #please set nstep to 1000000 for practice
./modar -nobak step4.1_equil_npt.inp nstep=10000  #please set nstep t0 1000000 for practice
./modar -nobak step5_gen_largebox.inp npair=250
./modar -nobak step6_equil_nvt.inp nstep=5000 
./modar -nobak step6.1_equil_npt.inp nstep=5000 
./modar -nobak step7.1_gen_water_box.inp  
./modar -nobak step7.2_merge.inp  
./modar -nobak step8_equil_npt.inp nstep=5000 
./modar -nobak step9_meshing.inp nstep=10000      #please set nstep to 1000000 for practice 
./modar ana.inp
