[gmx-users] Gromacs tutorial

[Nidhi singh]

The file is not recognising your .str file. The name must be different in
your mol2 file and str file. You just need to rectify that.



On Fri, 11 Oct 2019 at 8:51 PM, Suprim Tha <shrestha.suprim123 at gmail.com>
wrote:

> I was trying gromacs tutorial on molecular dynamics simulation of
> protein-ligand complex. Everything was going well until the step to
> convert CHARMM
> jz4.str file into GROMACS files using the command
> python cgenff_charmm2gmx_py2.py JZ4 jz4.mol2 jz4.str charmm36-mar2019.ff
> The error was:
> Error in atomgroup.py: read_mol2_coor_only: no. of atoms in mol2 (22) and
> top (0) are unequal
> Usually this means the specified residue name does not match between str
> and mol2 files.
> I have attached the generated str and mol2 files.
> Please help me find the error.
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-- 
Dr. Nidhi
PhD