script

# MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp comp0.prmtop -cp compx0.top -rp protein0.top -lp lig0.top -y 04Produ.mdcrd
for i in range(1, 16):
    num = str(i)
    print("mkdir comp%d" % i)  # make directory
    print("cp mmpbsa.in ./comp%d/mmpbsa.in" % i)  # mmpbsa.in
    print("mv comp%d.prmtop ./comp%d/comp%d.prmtop" % (i, i, i))  # comp
    print("mv compx%d.prmtop ./comp%d/compx%d.prmtop" % (i, i, i))  # compx
    print("mv protein%d.prmtop ./comp%d/protein%d.prmtop" % (i, i, i))  # protein
    print("mv lig%d.prmtop ./comp%d/lig%d.prmtop" % (i, i, i))  # ligand
    print("mv 04Produ%d.mdcrd ./comp%d/04Produ%d.mdcrd" % (i, i, i))  # trajectory
    print("cd comp%d/" % i)  # go into the folder
    print("MMPBSA.py -O -i mmpbsa.in -o RESULT%d.dat "
          "-sp comp%d.prmtop "
          "-cp compx%d.top "
          "-rp protein%d.top "
          "-lp lig%d.top "
          "-y 04Produ.mdcrd" % (i, i, i, i, i))  # running MMPBSA
    print("cd ..")  # exit folder
    print("")
# mkdir comp1
# cp mmpbsa.in ./comp1/mmpbsa.in
# mv comp1.prmtop ./comp1/comp1.prmtop
# mv compx1.top ./test/compx0.top
# mv protein0.top ./test/protein0.top
# mv lig0.top ./test/lig0.top
# mv 04Produ.mdcrd ./test/04Produ.mdcrd
# cd test/
# MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp comp0.prmtop -cp compx0.prmtop -rp protein0.top -lp lig0.top -y 04Produ.mdcrd
# cd ..
# blank line