I would like to simulate a system in which there some point dipoles, and some other point particles which have a charge, but no dipole. The dipoles are not integrated in time, so no torques are important. Setting this up using pair_style lj/long/dipole/long gives the error “requires atom attributes mu, torque.” Is it possible to get this to work without using atom_style sphere and defining meaningless diameter etc?
Thanks, Steven
I would like to simulate a system in which there some point dipoles, and
some other point particles which have a charge, but no dipole. The dipoles
are not integrated in time, so no torques are important. Setting this up
using pair_style lj/long/dipole/long gives the error "requires atom
attributes mu, torque." Is it possible to get this to work without using
atom_style sphere and defining meaningless diameter etc?
not without creating a new atom style.
axel.
That error is coming from the pair style b/c it is computing
torques. You could comment out the error message
as well as the statements that access the torque array.
Why are you using that pair style if you don’t want torques?
Do you just want the energy due to the dipole interactions
but never want the dipole orientations to change?
I assume you are also using a long-range ewald/disp which
also accesses torque. So you’d have to comment
those lines out as well.
Stan, do you an alternative suggestion?
Steve
Yes, that is correct that I only want the energy due to the dipole interactions and do not want their orientations to change.
Thanks for the help.
-Steven