[gmx-users] Error with moleculetype

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Fri May 19 18:49:13 CEST 2017

Hi all,

I have received an error message shown below.

Fatal error:
No line with moleculetype 'SOL' found the [ molecules ] section of file

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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