On 2/19/18 7:26 AM, abhisek Mondal wrote:
Hi,
I have generated a .str file from .pdb file using CGenFF server. But
whenever I try to convert the .str file to gromacs specific topology using:
  *python cgenff_charmm2gmx.py NAP nap.mol2 nap.str charmm36.ff*

I'm getting the following error:







*NOTE1: Code tested with python 2.7.3. Your version: 2.7.13 | packaged by
conda-forge | (default, May  2 2017, 12:48:11) [GCC 4.8.2 20140120 (Red Hat
4.8.2-15)]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  nap.str : 3.0.1--Version of CGenFF detected in
charmm36.ff/forcefield.doc : 4.0WARNING: CGenFF versions are not
equivalent!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.Error in atomgroup.py: read_mol2_coor_only: no. of
atoms in mol2 (73) and top (0) are unequal

Your answer is right here:
Usually this means the specified
residue name does not match between str and mol2 files*

Look in nap.str and you will find "RESI /scrat" so the script clearly finds nothing called "NAP" in the stream file and therefore fails. Rename the residue appropriately and it will work.

If you have further problems with this conversion, contact me directly. This is not a GROMACS problem.

-Justin

Location of files:
https://drive.google.com/drive/folders/0B6O-L5Y7BiGJfmQ4N2FpblBEcFNxaDZnaGpsUFFEUlotVWFjajR0UFFHNk5aYlhoSHVTWkU?usp=sharing

I do not understand. Is this all happening because of the version conflict
of CGenFF ? If it is so then please suggest me how can I make it work in
gromacs.

Thank you.


--
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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