search

quantaosun / Ambertools-OpenMM-MD

Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.
32 stars 4 forks source link

input_parser.py ValueError: invalid literal for int() with base 10: '' #2

Closed mainguyenanhvu closed 1 year ago

mainguyenanhvu commented 1 year ago

Hi @quantaosun,

I use your notebook to running MMGBSA calculation. I reach the last step when using MMGBSA.py to run.

I create mmpbsa.in by using:

f = open("mmpbsa.in", "w")
f.write("""&general """  + "\n"
"""  endframe=""" + """,  interval=""" + """, strip_mask=:WAT:Na+:Cl-:Mg+:K+, """ + "\n"
"""/ """ + "\n"
"""&gb """ + "\n"
""" igb=""" +  """, saltcon=""" +  """, """ + "\n"
"""/""")
f.close()

The error is:

  File "/usr/local/bin/MMPBSA.py", line 90, in <module>
    app.read_input_file()
  File "/usr/local/lib/python3.10/site-packages/MMPBSA_mods/main.py", line 762, in read_input_file
    self.INPUT = self.input_file.Parse(infile)
  File "/usr/local/lib/python3.10/site-packages/MMPBSA_mods/input_parser.py", line 443, in Parse
    SetValue(var[1])
  File "/usr/local/lib/python3.10/site-packages/MMPBSA_mods/input_parser.py", line 112, in SetValue
    self.value = self.datatype(value)
ValueError: invalid literal for int() with base 10: ''

Fatal Error! 
All files have been retained for your error investigation: 
You should begin by examining the output files of the first failed calculation.
Consult the "Temporary Files" subsection of the MMPBSA.py chapter in the
manual for file naming conventions.

My files here: MMGBSA_input.zip

Please help me to fix this error. Thank you very much,