[gmx-users] g_select -select

Paymon Pirzadeh ppirzade at ucalgary.ca
Wed Feb 15 20:15:03 CET 2012

I am trying to make an dynamic index file of the hydration shell of my
protein (hopefully using it with other gromacs tools). I am considering
up to 10A from protein as the distance needed for my selection.
I am using g_select with the following format:

g_select -f traj.xtc -s traj.tpr -on hydrationlayer -n -seltype res_com
-select 'SOL within 10 of protein'

but I get error messages about syntax. How can I select water molecules
within 10A of my protein then?


More information about the gromacs.org_gmx-users mailing list