[gmx-users] Listing residues in gromacs

[Christian Blau]

Hi Subhomoi,


Yes,

gmx select

can do that (see http://manual.gromacs.org/documentation/2020/onlinehelp/gmx-select.html) 
<http://manual.gromacs.org/documentation/2020/onlinehelp/gmx-select.html>


For what you want to do, it's beneficial to have a look at the selection syntax here

http://manual.gromacs.org/documentation/2020/onlinehelp/selections.html 
<http://manual.gromacs.org/documentation/2020/onlinehelp/selections.html?highlight=selection>


Best,

Christian

On 2020-02-18 13:14, Subhomoi Borkotoky wrote:
> Hi,
>
> Is there any option in gromacs to list residues/atoms around a reference
> group? I have checked trjorder , but it only gives number of molecules.
>
> Thanks & Regards,
> --------------------------
> *Subhomoi Borkotoky, Ph. D.*
> Kusuma School of Biological Sciences,
> Indian Institute of Technology Delhi,
> New Delhi-110016,
> India.
>
> Alternate E-mail : subhomoi at yahoo.com
>
> https://scholar.google.co.in/citations?hl=en&pli=1&user=bJz7GokAAAAJ