[gmx-users] spherical box
feenstra at chem.vu.nl
Thu Jun 5 11:15:01 CEST 2003
Erik Lindahl wrote:
> No, that's a physical impossibility since there is no crystal class with
> spherical symmetry.
> Perhaps you're thinking of 'droplet' boundary conditions, but they are
> really falling out of popularity compared to accurate Ewald summation in
> periodic boxes. We've never bothered to implement it for that reason,
> and I doubt we will in the future (it's not difficult for somebody else
> to do, though).
Using a combination of genbox or genconv, and trjorder it is already quite
easy to generate a 'drop' of water. Turning off pbc is also trivial, but
there is no straightforward feature to keep water from evaporating into
the vacuum. There are also terrible artifacts involved with the water
surface, related to dielectric properties and surface tention.
Is there any specific reason why you need this type of system set-up?
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| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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