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>
m.read_charmm_rtp(rtplines,atomtypes)
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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