Hey,
Thanks a lot, I fixed the file but I am now getting a python error, I think.
Traceback (most recent call last):
File "./cgenff_charmm2gmx.py", line 792, in <module>
m.read_mol2_coor_only(mol2_name)
File "./cgenff_charmm2gmx.py", line 720, in read_mol2_coor_only
atomi = int(entry[0])-1
ValueError: invalid literal for int() with base 10: ''
something wrong with the coordinates?
the new mol2 file is:
https://drive.google.com/file/d/0BzqRbRx4Ynf0SV9rZnhhTmxGRmM/edit?usp=sharing
cheers!
Nicholas
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