Antw: Re: [gmx-users] constant PH simulations

[Emanuel Peter]

Could you just tell me smth. !
No forcefield on whole earth is able to reproduce the pH realistically
by H+.
You just can apply pH of your system through the protonation states
of each part in your system.

monkey.



>>> João M. Damas 06.09.11 14.22 Uhr >>>
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





--
gmx-users mailing list    gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists





-- 
João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
Tel:+351-214469613


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110906/6d3d6c05/attachment.html>