Dear Eva,
I think that difference in charges of several hunderth of a unit is not a
bad thing. So it seems to me that you've got pretty good results.
Regards,
Martin
> Dear Martin,
>
> I have tried fitting the way you mentioned
>
> > E.g. methyl
> > > > line atom weight ivary
> > > > 33 6 -99
> > > > 34 1 0
> > > > 35 1 34
> > > > 36 1 34
> > > >
>
> I also tried several other combinations, like freezing
> CH3 carbons, fitting CH2's, orh the other way around.
> Also some didling with CH carbons and hydrogens.
>
> The best charges I got are below, and there are still
> some that very different. Those are mostly atoms on
> sugar (as you can see).
>
> So, I am not sure what esle to try and think what
> could be the problem.
>
> Thanks for your help.
> Eva.
>
> -----------
> RESP charges
> ------------
> DTN B3LYP6-31G B3LYP6-31G* HF/MP2 6-31G*
> q q q q
> 30 H30 0.442200 0.433265 0.397613 0.426122
> 1 O5' -0.631800 -0.626484 -0.549941 -0.622266
> 2 C5' -0.006900 0.066856 0.012872 0.029071
> 3 H5'1 0.075400 0.075852 0.072250 0.080528
> 4 H5'2 0.075400 0.075852 0.072250 0.080528
> 5 C4' 0.162900 0.025002 0.055084 0.074593
> 6 H4' 0.117600 0.133059 0.120730 0.128822
> 7 O4' -0.369100 -0.409543 -0.328934 -0.402430
> 8 C1' 0.068000 0.180595 0.120324 0.136904
> 9 H1' 0.180400 0.179460 0.168478 0.206058
> 10 N1 -0.023900 -0.084344 -0.027712 -0.045939
> 11 C6 -0.220900 -0.126903 -0.159653 -0.167607
> 12 H6 0.260700 0.168199 0.164876 0.211167
> 13 C5 0.002500 -0.014134 0.039917 0.004446
> 14 C7 -0.226900 -0.142576 -0.167094 -0.191508
> 15 H71 0.077000 0.056797 0.058782 0.067076
> 16 H72 0.077000 0.056797 0.058782 0.067076
> 17 H73 0.077000 0.056797 0.058782 0.067076
> 18 C4 0.519400 0.483967 0.377095 0.508715
> 19 O4 -0.556300 -0.526076 -0.469212 -0.552938
> 20 N3 -0.434000 -0.448178 -0.366215 -0.466261
> 21 H3 0.342000 0.338162 0.312427 0.349087
> 22 C2 0.567700 0.563967 0.457683 0.572012
> 23 O2 -0.588100 -0.569790 -0.510068 -0.595139
> 24 C3' 0.071300 0.343876 0.234647 0.315779
> 25 H3' 0.098500 0.034544 0.042208 0.036912
> 26 C2' -0.085400 -0.176943 -0.159897 -0.183941
> 27 H2'1 0.071800 0.059590 0.059743 0.061315
> 28 H2'2 0.071800 0.059590 0.059743 0.061315
> 29 O3' -0.654900 -0.692228 -0.592189 -0.670396
> 31 H31 0.439600 0.424972 0.386630 0.413825
>
>
>
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Received on Wed Oct 31 2001 - 08:01:30 PST
