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bond_valence_restraints [2011/12/01 23:52]
rowlesmr Fixed some topas code formatting and added some extra comment markers to fix auto code colouring
bond_valence_restraints [2016/10/27 08:36]
johnsoevans
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 You can do this in Topas using the atomic_interaction lines and associated penalties below. ​ In the example below 1.900 is the Rij value for W-O.  I've listed the specific sites that each atom bonds to in the structure, though you could use e.g. O*. You can do this in Topas using the atomic_interaction lines and associated penalties below. ​ In the example below 1.900 is the Rij value for W-O.  I've listed the specific sites that each atom bonds to in the structure, though you could use e.g. O*.
  
-This example was in P1 with Z=1.  If Z is not equal to one then you may find that the valence sum (reported at the end of the line) is wrong. ​ You'd then need to divide the value calculated by Z (e.g. divide by 2/4/8).+This example was in P1 with Z=1.  If Z is not equal to one then you may find that the valence sum (reported at the end of the line) is wrong. ​ You'd then need to divide the value calculated by Z (e.g. divide by 2/​4/​8). ​ Be very careful about this!
  
 <code topas> <code topas>

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