[gmx-users] grouping custom ions

[Justin Lemkul]

On 7/25/18 4:35 PM, Alex wrote:
> Hi all,
>
> Perhaps a trivial question here. I added a few custom metal ions into 
> oplsaa's 'ions.itp' and 'ffnonbonded.itp' -- everything works fine. 
> There is, however, a problem with selecting them in e.g. trjconv 
> without using a custom index. Example: 5 NA, 6 CL, and 1 XX (custom) 
> ions in the system. The group "Ion" now only contains 11 elements (NA 
> + CL), while I'd like to select all 12 with "Ion". Things are 
> scripted, so it would be really nice to be able to do that without 
> additional indexing.
>

Update residuetypes.dat to include your new ions.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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