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-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Mark Abraham Sent: 19 May 2017 21:26 To: gmx-us...@gromacs.org; gromacs.org_gmx-users@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...@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 > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.