On 06/29/2011 10:22 PM, Paul Lindblom wrote:
> Hi everybody,
>
> can anybody tell me how crystal contacts are defined? Are there good and bad
> crystal contacts? They are the most important interactions with impact on
> the crystal quality, but they are not of covalent nature, arenīt they?
>
> With best regards,
>
> Paul
>
Look at the PISA documentation - that isextensive..
Eleanor
A bad crystal contact is another term for a clash - an impossible
fitting which means different atoms are said to be occupying the
symmetry equivalent space in the crystal lattice.
A good crystal contact is a sensible vdw interaction, a h bond etc which
holds the lattices together..
eleanor
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