[gmx-users] Error of CgenFF convert to itp

Mijiddorj B b.mijiddorj at gmail.com
Mon Oct 29 04:05:02 CET 2018

I would like to generate parameters for small molecule using CGenFF. I
generated str file using cgenFF. However, I could not convert to itp file
using cgenff_charmm2gmx.py because of following error:
Please advice me.

NOTE2: Please be sure to use the same version of CGenFF in your simulations
that was used during parameter generation:
--Version of CGenFF detected in  mol.str : 4.0
--Version of CGenFF detected in  charmm36.ff/forcefield.doc : 4.0

NOTE3: In order to avoid duplicated parameters, do NOT select the 'Include
parameters that are already in CGenFF' option when uploading a molecule
into CGenFF.
Traceback (most recent call last):
  File "./cgenff_charmm2gmx.py", line 799, in <module>
  File "./cgenff_charmm2gmx.py", line 540, in read_charmm_rtp
    self.G.add_node(self.natoms, atm[self.natoms])
TypeError: add_node() takes exactly 2 arguments (3 given)

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