Dear users,
For a charged system if I use pair_style lj/cut/coul/cut instead of lj/cut/coul/long then will it effect the dynamics of the system? How correct the results will be? The reason I am asking is that in both the cases the energies are different. Can anybody suggest or comment something? Thanks in advance.
Kind regards
Bhaskar
Dear users,
For a charged system if I use pair_style lj/cut/coul/cut instead of lj/cut/coul/long then will it effect the dynamics of the system?
Sure they will be different.
How correct the results will be? The
Depends on the choice of cutoff. Since coulomb interactions fall off
only linear withe the distance it will be pretty bad unless you have
massive error cancellation. Just read about coulomb interactions in
some MD textbook.
reason I am asking is that in both the cases the energie are different. Can anybody suggest or comment something? Thanks in advance.
In addition there is a ton of literature on different methods to treat
long range electrostatics and their accuracy. All you have to do is to
have a look at some of them.
Axel