The puzzle is partially solved. It looks like the problem with dipoles
originates in (some) spartan files that were saved as mol2 files with
partial charge information included. I am still trying to figure out
what the problem is with these spartan files (they definitely have
charge information, but also do not display dipoles in Jmol).
I would still appreciate help with getting the numerical values of
dipole moments out of Jmol.
What is the command to "print" (view) the numerical value of the dipole
moment calculated by Jmol?
Thanks,
PM
On 9/9/2014 11:55 AM, Pshemak Maslak wrote:
I have run into an issue with displaying molecular dipoles (and
finding their values).
mol2 file (with Mulliken partial charges) will not display (or
calculate) the molecular dipole.
/dipole molecular/ or /dipole calculate molecular/ do nothing (no
error, no display of any kind)
The MEP is generated as expected so I assume that partial charges are
read.
Is the mol2 (Sybyl) file a "wrong" format for displaying dipoles?
PM
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