[gmx-users] Longer scale simulations
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
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
In the end it is computationally cheaper to use a periodic system in a
rhombic dodecahedron box.
Protect your PC - get McAfee.com VirusScan Online
More information about the gromacs.org_gmx-users