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, aren´t 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
