[MMTK] Strategies for GAFF support into MMTK-2.5.18

Konrad Hinsen hinsen at cnrs-orleans.fr
Tue Apr 17 07:05:50 UTC 2007


On 12.04.2007, at 12:32, Konrad Hinsen wrote:

> In the long run, MMTK should behave exactly like AMBER as far as
> reading parameter files is concerned. If AMBER is not case sensitive,
> then MMTK should not be either, so my preferred solution is to remove
> the conversion to upper case atom types.

I checked the AMBER manuals, which say that atom types are case  
sensitive. I changed MMTK's behaviour to be compatible. This is in  
the Mercurial repositories and will be in release 2.5.19. I have  
tested this for a few days with various scripts on various machines,  
without any problem at all, so I expect the change to go unnoticed  
for most users.

Konrad.
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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
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