[gmx-users] Error with moleculetype
akash.pandya.15 at ucl.ac.uk
Fri May 19 23:19:36 CEST 2017
It was the genion command. Here is the message.
No line with moleculetype 'SOL' found the [ molecules ] section of file
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
I don't think grompp can issue that message. What was the message you copied and pasted from your terminal?
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,
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