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stupplab / pythonic_martini

Python scripts for creating and simulating macromolecules using MARTINI / GROMACS
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No such file or directory: 'coPA_box.gro' #3

Open hsai1020 opened 2 years ago

hsai1020 commented 2 years ago

Redownloaded the newest version of pythonic_martini. The error we were getting before seems to still pop up.

Traceback (most recent call last): File "example_script.py", line 53, in main.create_simulation_box(Lx,Ly,Lz, File "/home/cbes/users/simon/pythonic_martini/pythonic_martini/main.py", line 409, in create_simulation_box actual_nmol = _actual_molecules_added(boxfilename, '%s.itp'%molname, start_linenumber=0) File "/home/cbes/users/simon/pythonic_martini/pythonic_martini/main.py", line 70, in _actual_molecules_added with open(filename, 'r') as f: FileNotFoundError: [Errno 2] No such file or directory: 'coPA_box.gro'

--Simon

SimonEgner commented 2 years ago

This issue gets resolved after one run of the example_script.py, but then a new error occurs.

Fatal error: number of coordinates in coordinate file (coPA_water.gro, 16775) does not match topology (coPA.top, 16908)