[gmx-users] Selecting atom indices of residues whose centers of mass match a position range

Andrew DeYoung adeyoung at andrew.cmu.edu
Tue Jun 5 20:55:50 CEST 2012


I would like to use g_select_d to generate an index file containing the
atoms of BF4 residues whose centers of mass are in the range z<12.24 nm.  I
have tried the following:

g_select -f traj.xtc -s topol.tpr -select 'resname BF4 and res_com and
z<12.24' -on output.ndx

But the selection syntax is incorrect.  Can you please help me?

Thank you!

Andrew DeYoung
Carnegie Mellon University

More information about the gromacs.org_gmx-users mailing list