[gmx-users] Error with moleculetype

[Mark Abraham]

Hi,

I don't think grompp can issue that message. What was the message you
copied and pasted from your terminal?

Mark

On Fri, 19 May 2017 18:49 Pandya, Akash <akash.pandya.15 at ucl.ac.uk> wrote:

> Hi all,
>
> I have received an error message shown below.
>
> Fatal error:
> No line with moleculetype 'SOL' found the [ molecules ] section of file
> 'topol.top'
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
>
> I don't understand what's wrong with my topol.top file. I have included
> the following before the [ molecules ] section.
>
> [ moleculetype ]
> ; Name
> SOL                 1
>
> My [ molecules ] section looks like this:
>
> [ molecules ]
> ; Compound        #mols
> Protein_chain_H     1
> SOL             73337
> Citrate            29
> GLY               984
>
>
> I have read the documentation and still don't understand. Please can you
> advise me on what to do?
>
> Many thanks,
> Akash
>
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