[gmx-users] Longer scale simulations

Berk Hess gmx3 at hotmail.com
Wed Dec 10 13:05:01 CET 2003

>Does this approach still confer some advantages compared to normal MD?
>For example, can I use non-periodic boundary conditions in order to reduce 
>computation time?

No, it does not.
If you would want to use non-periodic boundary conditions you would need to 
restrain the outer shell
of solvent atoms, which introduces artifacts. A boundary layer is required 
to minimize the effect of
these artifacts.
In the end it is computationally cheaper to use a periodic system in a 
rhombic dodecahedron box.


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