[gmx-users] make_ndx select atoms from different residues

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 1 01:20:16 CET 2012

On 1/02/2012 5:02 AM, Zhuyi Xue wrote:
> Hi,  there
> I would like to select, for example, CA of GLY, CB of PRO, so I typed r
> GLY&  a CA | r PRO&  a CB, but it doesn't work. make_ndx also doesn't
> support parenthesis, either.
> Previously, I used "r GLY&  a CA" (save as group 1), then "r PRO&  a CB"
> (save as group 2), then "1|2", and finally "del 1", "del 1" to complete
> my selection, but this is really not ideal!
> Is there a easier way to do the selection in one step?

make_ndx is not as fully featured as one might like. You can probably do 
this operation in one shot using g_select.


> I would really appreciate it if anyone could give a hint.
> Thank you.
> Zhuyi

More information about the gromacs.org_gmx-users mailing list