Hi Charles,
Do the gp_shifta.tbl and gp_shiftb.tbl refer to the chemical shift file for
Ca and Cb? I saw in the input files of ../eninput/mef_dna, there is only one
input file for Ca and Cb chemical shift, in the format like below:
* !! R2
assign ( segid a and resid 1 and name c ) ( segid a and resid 2 and name n
)
( segid a and resid 2 and name ca) ( segid a and resid 2 and name c
)
( segid a and resid 3 and name n ) 59.13
30.13
* I think the first is Ca and the second is Cb, is it right?
Thanks,
Xiaogang
On Fri, Sep 18, 2009 at 4:51 PM, <Charles at schwieters.org> wrote:
> Please try adding:
>
> protocol.initCarb13(["gp_shifta.tbl",
> "gp_shiftb.tbl"])
> potList.append( XplorPot('CARB') )
>
> best regards--
> Charles
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