[gmx-users] g_select problem
mailmd2011 at gmail.com
Sat Sep 28 11:52:20 CEST 2013
On 09/28/2013 09:42 AM, rajat desikan wrote:
> I am not sure, but try resname SOL or something similar. Also, your first
> line has waterO and second line has water0.
thanks a lot for such kind and helpful comments. It works now. I run it
g_select_mpi -f ../md_pbc_center.xtc -s ../md.tpr -on density.ndx -sf
select.dat -os size.xvg -oc cfrac.xvg -oi index.dat
I am trying to make density of the water molecules inside my protein by
g_density_mpi -f ../md_pbc_center.xtc -s ../md.tpr -ei density.ndx -o
density.xvg -n density.ndx
but it asked me which water molecules I would like to make..... Do you
have any idea how to do this correctly?
thank you very much.
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