Darrell Koskinen wrote:
Dear GROMACS Gurus,
I am trying to create an infinite sheet of graphene using periodic
boundary conditions. I created a sheet which fills the entire xy plane
and thought that all I needed to do was put the line "pbc=xy" into the
mdp file. However, when I run the simulation, I get the following error:
ERROR: invalid enum 'xy' for variable pbc, using 'xyz'
Next time use one of: 'xyz' 'no' 'full'
This error confuses me since in the manual it clearly states on page
146, within the Run Parameters and Programs section, that the options
for pbc are 'xyz', 'no', or 'xy', which is in contradiction to the error
message.
Can you please resolve this contradiction for me and let me know if
there is something else I need to do in order to get a simulation
running with periodic boundary conditions?
pbc=xy is only implemented in GROMACS 4. Are you using an earlier version?
(Hint: it's always best to quote your version when asking for help!)
Mark
_______________________________________________
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/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/mailing_lists/users.php
