Hens wrote:
> Does Jmol read the optional (4th) charge column in a XYZ file?
Yes, Jmol will read the a 4th (or 7th) column in an XYZ file as a charge
value
(7th in the case where there are vectors associated with the atoms ... 3
coordinate values + 3 vector coordinate values + 1 charge)
However, Jmol currently interprets this column as a 'formalCharge', not as
a 'partialCharge'.
Q: Is there value in having this column support 'partialCharge' in
addition to 'formalCharge'?
Q: Please confirm that the range of values for partial charges is > -1 && < 1
Q: Please confirm that I could use the following algorithm to distinguish
between partial charge and formal charge for the 'charge' value in (for
example) an XYZ file:
if (value > -1 && value < 1)
partial charge
else if (value is an integer value >= -4 && <= 7)
formal charge
else
error
Miguel
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