[gmx-users] Re: gromacs and pH description!

[Florian Haberl]

hi,

please post further questions to the gromacs mailing list, i have forwarded to 
it.

On Sunday, 28. January 2007 09:26, you wrote:
> Hallo Dear florian
>
>   mein name ist kourosh bamdad und ich bin student, ich studire biophysik
> (Ph.D.) in Iran. ich habe zwei fragen bitte:
>   1) how can i explaine "pH" into my system ( consisting protein & Na+ ions
> ) under gromacs? i'd like to reach to pH ~ 4.5 or 5 in my system. 2) is it
> possible to introduce any kind of "free radicals" to a system consisting
> protein and solvent?  i am trying to introduce some OH-  radicals into my
> protein (which is related to aging phenomena) and seek every kind of
> stractural changes that occurred on the protein structure after some ns
> whithout any covalent bond breaking or formation as the first events in
> every chemical reactions! how can i do that?
>
>   Thanks alot
>
>
> ---------------------------------
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-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26581
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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