[gmx-users] Make index command in gromacs

[Christian Blau]

Hi Shan,


gmx select gives you many more options to do complex arithmetic with selections that might help you here.


You can try using

gmx select -select "SELECTION STING"

you'll find lots of selection string examples at the bottom in here:

http://manual.gromacs.org/documentation/current/onlinehelp/selections.html



Best,

Christian


On 2020-01-07 23:33, Shan Jayasinghe wrote:
> Dear Gromacs Users,
>
> In my simulations, I have different sizes of water droplets.  I need
> indexes of water molecules in each droplet separately. I am trying to make
> the  index file with gmx make_ndx, but I couldn't do it. Appreciate your
> help regarding this matter.
>
> Thank you.