ADL: non-integral charges

Carsten Baldauf carsten.baldauf at biotec.tu-dresden.de
Tue Jan 17 05:58:00 PST 2006


dear all
i think i can really accept that a molecule needs to have an integral 
overall charge.
but why, each residue needs to have an integer charge? or can i just 
ignore this?
thanks//
carsten

REMARK *** ERROR 1 ***  Non-integral total charge (0.024) for residue 
ACE-   1!



Boris Gorelik wrote:

>From AutoDock list archive: 
>http://mgldev.scripps.edu/pipermail/autodock/2003-July/000161.html
>
>
>On Sunday, 15 בJanuary 2006 20:29, Kit Fuhrman wrote:
>  
>
>>I was wondering the same thing.  Does anyone have an answer?
>>
>>How would someone go about fixing something like this?  Would you have to
>>manually edit the PDB file?
>>
>>Kit Fuhrman
>>
>>    
>>


-- 
dr carsten baldauf
biotechnologisches zentrum der tu dresden
http://www.biotec.tu-dresden.de/pisabarro
http://www.biotec.tu-dresden.de/~carstenb





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