could take the shape of anything from a teardrop (point on closest atom; center of tear on xyz coordinate) or, more likely, just a pair of dots like this:
X :
whose imaginary connecting line is perpendicular to the line connecting the xyz coordinate to that of the nearest atom.
Chime ignores these.
Miguel wrote:
The file samples/xyz/met-enkaphalin_movie.xyz contains the element symbol 'LP' ... H 2.056 2.462 -4.930 S 3.057 4.570 -4.353 LP 3.502 4.170 -4.030 LP 2.652 5.106 -4.475 C 3.658 4.243 -6.025 H 4.409 3.452 -5.958 ...
Do you know what this is supposed to be?
Lone pair.
Jmol currently gets upset when it sees this ... because it is not a valid symbol.
What do we do? ... make it a valid element? ... add explicit support for it?
What would the rendering of a 'lone pair' look like?
Miguel
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