[gmx-users] make index groups with make_ndx

[Peter C. Lai]

The selections are boolean (like a search).

So to include both 6 and 7 you would use 6 | 7 (make the selection of 6 or 7)

so you probably want something like ! res65 | ! res 6 etc.


On 2012-09-18 10:56:14AM +0200, reisingere at rostlab.informatik.tu-muenchen.de wrote:
> Hi everybody,
>  I want to make two index groups for my protein. The first one should
> contain the whole protein except of the residues :
> TYR65, Pro6, Phe7, Tyr61, Arg64, Tyr80
> 
> I tried it with the arguments:
> "protein" &! res 65 &! res 6 &! res 7 &! res 61 &! res 64 &! res 80
> "protein" &! res 65 6 7 61 64 80
> 
> Both didn't work.
> 
> The other index group should only contain the residues:
> TYR65, Pro6, Phe7, Tyr61, Arg64, Tyr80
> 
> Here I tried:
> res 6 & res 7 & res 61 & res 64 & res 65 & res 66
> 
> This worked.
> 
> So I don't understand why the negation of this command did not work in the
> first index group.
> 
> Can you please help me?
> 
> Thank you,
>  Eva
> 
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Peter C. Lai			| University of Alabama-Birmingham
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