On 09/28/2013 09:42 AM, rajat desikan wrote:
Hi,
I am not sure, but try resname SOL or something similar. Also, your first
line has waterO and second line has water0.
Hi Rajat:
thanks a lot for such kind and helpful comments. It works now. I run it
by command:
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:
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.
best
Albert
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
