[gmx-users] File editing - only one layer of water around a molecule

Lara Bunte lara.bunte at yahoo.de
Fri Apr 13 11:29:09 CEST 2012

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

 Von: Mark Abraham <Mark.Abraham at anu.edu.au>
An: Discussion list for GROMACS users <gmx-users at 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.

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