[gmx-users] constant PH simulations

[João M. Damas]

That is not considered constant-pH MD.

Follow Justin's suggestion.

Cheers,
João

On Tue, Sep 6, 2011 at 12:47 PM, Emanuel Peter <
Emanuel.Peter at chemie.uni-regensburg.de> wrote:

>
> Look for the pKa-constants of each part of your system (e.g. each
> amino-acid).
> Then you can check each protonation state and change it according to your
> application in the force-field.
>
> Emanuel
>
> >>> fancy2012 ** 06.09.11 13.01 Uhr >>>
>   Dear gmx users,
>
> Are there some tutorials on constant PH simulations using gromacs? How
> should I state my work? Right now I have no idea on it.
>
> --
>
> *Best wishes,*
>
> *Qinghua Liao*
>
> *Ph.D student of Tianjin University, China*
> **
>
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-- 
João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
Tel:+351-214469613
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