[gmx-users] Regarding conversion of charmm ff to gromacs by cgenff_charmm2gmx.py script

[Dilip H N]

Hello all,
I uploaded a molecule in mol.2 format in cgenff and thn i got the output
file in .str format. and now i am converting the .str which is in charmm
format to gromacs format using the script cgenff_charmm2gmx.py by the
following command as:-

python cgenff_charmm2gmx.py abc abc.str abc.mol2 charmm26-nov2016.ff

but i am getting the following errors..

NOTE1: Code tested with python 2.7.3. Your version:
NOTE2: Please be sure to use the same version of CGenFF in your simulations
that was used during parameter generation:
Traceback (most recent call last):
  File "cgenff_charmm2gmx.py", line 777, in <module>
check_versions(rtp_name,ffdir + "/forcefield.doc")
  File "cgenff_charmm2gmx.py", line 60, in check_versions
    f = open(ffdoc_filename, 'r')
FileNotFoundError: [Errno 2] No such file or directory: 'charmm26
nov2016.ff/forcefield.doc'

How to solve this error..??

Thank you...
-- 
With Best Regards,

DILIP.H.N
Ph.D Student



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