[gmx-users] Ligand simulation

[abhisek Mondal]

Check the total number of atoms at the top of topology files. If you have
made a complex manually then the numbers had to be accounted for.

On Wed, Apr 5, 2017 at 12:18 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
wrote:

> for Command
>
>
>
> *gmx grompp -f em.mdp -c solv.gro -p conformer.top -o ions.tpr*
> I get the following error.
>
>
> *Warning: atom name 5839 in conformer.top and solv.gro does not match (H81
> - 1H8)Warning: atom name 5840 in conformer.top and solv.gro does not match
> (H82 - 2H8)*
>
> Is it really an issue or can I use -maxwarn?
>
> --
> *Regards,*
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
> *Coimbatore*
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-- 
Abhisek Mondal

*Senior Research Fellow*

*Structural Biology and Bioinformatics Division*
*CSIR-Indian Institute of Chemical Biology*

*Kolkata 700032*

*INDIA*