[gmx-users] grouping custom ions

[Alex]

I knew there would have to be something like that!

Thanks a bunch,

Alex


On 7/25/2018 2:36 PM, Justin Lemkul wrote:
>
>
> 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
>