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

[Mark Abraham]

Hi,

This is a list for GROMACS related questions. This looks like a support
problem for cgenff. Please read their FAQs and contact them. Note also
their message that you should probably use a python 2.7 version.

Mark

On Mon, Jun 26, 2017 at 7:16 AM Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> 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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