[gmx-users] pH

[David van der Spoel]

Dhananjay wrote:
> Hello all,
> 
> Will it be possible to calculate pH of the system just before and after 
> adding hydrogens  ?
> 
no, since you have no free H3O+ or OH- ions it is ill defined (log 0)


> If yes then how to calculate it ?
> 
> 
> Thanking you in advance.
> 
> -- 
> Dhananjay
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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