[gmx-users] Error with moleculetype

[Mark Abraham]

Hi,

Ok. Maybe it needs to be last in the molecules?

Mark

On Fri, 19 May 2017 23:19 Pandya, Akash <akash.pandya.15 at ucl.ac.uk> wrote:

> It was the genion command. Here is the message.
>
> Fatal error:
> No line with moleculetype 'SOL' found the [ molecules ] section of file
> 'topol.top'
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Mark
> Abraham
> Sent: 19 May 2017 21:26
> To: gmx-users at gromacs.org; gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] Error with moleculetype
>
> 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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