[gmx-users] g_select gromacs version 4.6.3

Stephanie Teich-McGoldrick stephanietm at gmail.com
Sun Aug 30 23:40:21 CEST 2015

Hello all,
I am using gromacs version 4.6.3 and am having difficulty with g_select. I
am trying to create a list of all water molecules in which any atom in the
molecule has a z position less than 2nm. However, my list has partial
molecules in it. My command is as follows:

g_select -f traj.trr -s topol.tpr -select 'resname SOL and res_com z < 2.0'
-on L1_index_select_0.ndx -b 0 -e 0 -rmpbc

I think that I need to specify 'resname SOL and  same molecule and res_com
z< 2.0', however, this syntax does not work.

Thanks in advance for the help.

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