[gmx-users] Help with editconf

[Rita Galvão]

Thanks Catarina,

I have tires but the programme only consider the first number. Take your example, make_ndx only consider group with 0 (protein).

I am using gromacs 5.0.4

Obrigada :)

Rita

No dia 17/12/2015, às 11:27, "Catarina A. Carvalheda dos Santos" <c.a.c.dossantos at dundee.ac.uk> escreveu:

> Consider the following groups in an imaginary .ndx file:
> 
> 0 Protein
> 1 Lipid_1
> 2 Lipid_2
> 3 Lipid_3
> 4 SOL
> 
> To create a new group with the protein and the 3 types of lipids using
> make_ndx:
> 
> 0 | 1 | 2 | 3
> 
> This will create a new group containing groups 0, 1, 2 and 3.
> 
> On 17 December 2015 at 11:13, Rita Galvão <ritamelo at ctn.ist.utl.pt> wrote:
> 
>> Thanks Tsierk!
>> My problem is in gmx make_ndx. I need to create to group, one with the
>> protein and other with  protein and 3 kind of lipids excluding waters.
>> Do you know how to do?
>> Rita
>> 
>> No dia 16/12/2015, às 20:47, Tsjerk Wassenaar <tsjerkw at gmail.com>
>> escreveu:
>> 
>>> Hi Rita,
>>> 
>>> You'll need to make/use an index file (gmx make_ndx).
>>> 
>>> Cheers,
>>> 
>>> Tsjerk
>>> 
>>> On Wed, Dec 16, 2015 at 7:06 PM, Rita Melo <ritamelo at ctn.ist.utl.pt>
>> wrote:
>>> 
>>>> Dear all,
>>>> 
>>>> I'm using editconf and I need to select several groups at same time.
>> How to
>>>> do that?
>>>> 
>>>> Thanks!
>>>> Rita.
>>>> 
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>>> 
>>> 
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> 
> 
> 
> -- 
> Catarina A. Carvalheda
> 
> PhD Student
> Computational Biology Division
> SSE & SLS
> University of Dundee
> DD1 5EH, Dundee, Scotland, UK
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