Bob, OK, you’ll probably fuss, but this fixes it:
{*}.partialcharge=0.01;select *;calculate partial charge The calculate charges appear correctly and 0.01 is gone. Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com > On Aug 24, 2015, at 1:49 PM, Otis Rothenberger <osrot...@chemagic.com> wrote: > > Bob, > > The script I’m using is old. It predates your adding the charges to the > extractable molfile. The production version I’m now using does have the > charges in the extracted molfile, and it does draw the MEP of alkanes. The > molfile is below. This is an easy work around that may not really be a work > around. The complete MEP script that I use already assigns partial charges to > the hydrogen halides because I think MMFF94 does not work with these binary > compounds. > > > http://chemagic.com/molecules/models/methane.txt > __Jmol-14_08241513413D 1 1.00000 0.00000 0 > Jmol version 14.2.4_2014.08.03 2014-08-03 08:56 EXTRACT: ({0:4}) > 5 4 0 0 0 0 1 V2000 > 0.00000 0.00000 0.00000 C 0 0 0 0 0 0 > 0.55410 0.79960 0.49650 H 0 0 0 0 0 0 > 0.68330 -0.81340 -0.25360 H 0 0 0 0 0 0 > -0.77820 -0.37350 0.66920 H 0 0 0 0 0 0 > -0.45930 0.38740 -0.91210 H 0 0 0 0 0 0 > 1 2 1 0 0 0 > 1 3 1 0 0 0 > 1 4 1 0 0 0 > 1 5 1 0 0 0 > M END >> <JMOL_PARTIAL_CHARGES> > 5 > 1 0.0 > 2 0.0 > 3 0.0 > 4 0.0 > 5 0.0 > > Otis > > > -- > Otis Rothenberger > o...@chemagic.com > http://chemagic.com > >> On Aug 24, 2015, at 1:05 PM, Robert Hanson <hans...@stolaf.edu> wrote: >> >> I think that's been there forever. HC have 0 partial charge, so it is never >> saved, then its absence is flagged. >> > > > > > ------------------------------------------------------------------------------ > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users
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