[MMTK] bad lysine protonation

Robert Jorissen robjorissen at yahoo.com.au
Sat Sep 13 00:26:22 UTC 2008


Hi Konrad

This fixes the problem with the cysteines. Thank you.

Rob


--- On Fri, 5/9/08, Konrad Hinsen <hinsen at cnrs-orleans.fr> wrote:

> From: Konrad Hinsen <hinsen at cnrs-orleans.fr>
> Subject: Re: [MMTK] bad lysine protonation
> To: robjorissen at yahoo.com.au
> Cc: mmtk at starship.python.net
> Received: Friday, 5 September, 2008, 3:04 PM
> On Sep 4, 2008, at 14:13, Robert Jorissen wrote:
> 
> > I am using the latest Windows installation of MMTK for
> Python 2.5
> > which is pywin32-211.win32-py2.5.exe, plus
> Numeric-23.8.2 and  
> > ScientificPython-2.7.8.
> 
> That's MMTK 2.5.22 you are running.
> 
> After a quick analysis, I found the bug that causes your
> problem. I  
> fixed it two months ago, but since then I didn't make a
> new release,  
> so for the moment the only place to get the fix is from the
> Mercurial  
> archives. Just download the new version of Proteins.py at
> 
> 	http://dirac.cnrs-orleans.fr/hg/MMTK/main/raw-file/12611baed8d2/MMTK/
> 
> Proteins.py
> 
> and replace the file MMTK/Proteins.py in your installation
> with it.  
> You will also have to remove the file Proteins.pyc from
> your  
> installation.
> 
> I will publish release 2.5.24 soon to fix that bug, but I
> don't know  
> when I will be able to update the Windows installers, as I
> can't  
> produce them myself for lack of a Windows machine.
> 
> Konrad.
> --
> ---------------------------------------------------------------------
> Konrad Hinsen
> Centre de Biophysique Moléculaire, CNRS Orléans
> Synchrotron Soleil - Division Expériences
> Saint Aubin - BP 48
> 91192 Gif sur Yvette Cedex, France
> Tel. +33-1 69 35 97 15
> E-Mail: hinsen at cnrs-orleans.fr
> Web: http://dirac.cnrs-orleans.fr/~hinsen/
> ---------------------------------------------------------------------


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