[gmx-users] grouping custom ions

Justin Lemkul jalemkul at vt.edu
Wed Jul 25 22:37:12 CEST 2018

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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