[gmx-users] make_ndx select atoms from different residues
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.
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