Reply To: some application troubles when using resfile flag

[Anonymous]

I changed HETATM into ATOM, but it couldn`t recognize CA, either. Maybe these Ca ions in my PDB file was too elusive to manage…
In addition, how could I feed constructed mol file into molfile_to_params.py package? I have no any idea about it.
As your suggestion in the first reply, I really would like to enable pertubation of my complete modified residue including spin label group for more accurate dynamic simulation. Could you share the codes to achieve it?

Thanks.