[gmx-users] gmx_mtop_atomlookup_settle_init called without settles

[Mark Abraham]

Hi,

Seems like g_membed assumes the existence of atomistic water. I guess your
options are to embed atomistically and then convert to CG, use another
tool, fix g_membed, or interest someone else in that fix :-)

Mark

On Mon, Mar 2, 2015 at 5:46 PM, gromacs query <gromacsquery at gmail.com>
wrote:

> Hi,
>
> I am using g_membed (for CG) to insert peptide with following steps:
>
> 1) grompp generates a tpr file; with no issues
>
> 2) g_membed generates membed.dat; no issues
>
> 3) lastly mdrun gives this error:
>
> gmx_mtop_atomlookup_settle_init called without settles
>
>
> Justin has suggested this may arise due to absence of water in the system
> (link below).  My system has CG water (named W).  I tried with and without
> waters but still ending with this error.
>
> (
>
> http://t113174.science-biology-gromacs-user.biotalk.us/error-while-trying-to-create-a-membrane-protein-system-t113174.html
> )
>
> I would appreciate any help.
>
> Thanks
> JIom
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