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Hello 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') )
>>
> Do the gp_shifta.tbl and gp_shiftb.tbl refer to the chemical shift
> file for Ca and Cb?
sorry, that was a bit confusing. You usually place all the shift assignments
in a single file, and the incantation is:
protocol.initCarb13("file.tbl")
potList.append( XplorPot('CARB') )
> 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?
correct. The first number is for Ca and the second for Cb.
best regards--
Charles
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