I read g_select -select 'help all' and I understand nothing of that.
In general one have a molecule (valences closed by hydrogen) and a water box
around it. How to select only the protein with the first water layers, say one
layer?
Please give me an example how to do this with gromacs. I read the examples in
g_select -select 'help all' and I have no Idea what they are talking about.
Thanks for help
Greetings
Lara
________________________________
Von: Mark Abraham <mark.abra...@anu.edu.au>
An: Discussion list for GROMACS users <gmx-users@gromacs.org>
Gesendet: 19:26 Mittwoch, 11.April 2012
Betreff: Re: [gmx-users] File editing - only one layer of water around a
molecule
On 12/04/2012 3:24 AM, Justin A. Lemkul wrote:
>
>
> Lara Bunte wrote:
>> Could you please give how g_select is used?
Reading g_select -h might have led you to try g_select -select 'help'
>> Is there a tutorial for that?
>>
>
> g_select -select 'help all'
>
> The information contained therein is very extensive, so be sure to read it
> thoroughly. It will fill several terminal windows explaining the syntax and
> providing examples.
... and search Google for some examples.
Mark
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